@article {2426,
	title = {Products and kinetics of the reactions of an alkane monolayer and a terminal alkene monolayer with NO3 radicals},
	journal = {Journal of Geophysical Research-Atmospheres},
	volume = {114},
	year = {2009},
	note = {ISI Document Delivery No.: 401ZETimes Cited: 10Cited Reference Count: 95Gross, Simone Bertram, Allan K.},
	month = {Jan},
	pages = {14},
	type = {Article},
	abstract = {The reactions of an alkanethiol and a terminal alkenethiol self-assembled monolayer with NO3 radicals (in the presence of NO2 and O-2) were studied. For the alkane monolayer, infrared (IR) spectroscopy and time-of-flight secondary ion mass spectrometry (ToF-SIMS) confirmed the formation of organonitrates (RONO2). The observation of organonitrates is in contrast to the recent X-ray photoelectron spectroscopy (XPS) data, which showed very little nitrogen-containing surface species. The identification of organonitrates may help explain why significant volatilization of the organic chain was not observed in recent studies of alkane monolayer oxidation by NO3 radicals. The reactive uptake coefficient (gamma) of NO3 on alkene monolayers determined in our study is higher than the values obtained in a recent study using liquid and solid alkene bulk films. A possible reason for this difference may be the location of the double bond at the interface. Using the g value determined in our studies, we show that under conditions where NO3 is high the lifetime of an alkene monolayer in the atmosphere may be short ( approximately 20 min). XPS, IR, and ToF-SIMS were used to identify surface functional groups after the oxidation of the alkene monolayers by NO3. The results are consistent with the formation of C-O, aldehyde/ketone, carboxylic groups, and nitrogen containing species.},
	keywords = {GAS-PHASE, HETEROGENEOUS OXIDATION, ION, MASS-SPECTROMETRY, NITROGEN-DIOXIDE, OH RADICALS, OLEIC-ACID, POLYCYCLIC AROMATIC-HYDROCARBONS, REACTIONS, RELATIVE RATE CONSTANTS, SELF-ASSEMBLED MONOLAYERS, VOLATILE ORGANIC-COMPOUNDS},
	isbn = {0148-0227},
	url = {<Go to ISI>://000262982300003},
	author = {Gross, S. and Bertram, A. K.}
}
@article {2314,
	title = {Background-free coherent Raman spectroscopy by detecting the spectral phase of molecular vibrations},
	journal = {Optics Letters},
	volume = {33},
	number = {11},
	year = {2008},
	note = {ISI Document Delivery No.: 319IITimes Cited: 1Cited Reference Count: 16Xu, Xiaoji G. Konorov, Stanislav O. Hepburn, John W. Milner, Valery},
	month = {Jun},
	pages = {1177-1179},
	type = {Article},
	abstract = {We propose and demonstrate a new approach to subtracting high nonresonant background in coherent anti-Stokes Raman scattering spectroscopy. The method is based on the retrieval of the spectral phase of molecular vibrations using the technique of frequency-resolved optical gating of Raman scattering. In the presence of high nonresonant background the retrieved phase corresponds directly to the background-free spectrum of the coherent Raman response. (C) 2008 Optical Society of America.},
	keywords = {CARS, GAS-PHASE, SCATTERING MICROSCOPY},
	isbn = {0146-9592},
	url = {<Go to ISI>://000257156900006},
	author = {Xu, X. J. G. and Konorov, S. O. and Hepburn, J. W. and Milner, V.}
}
@article {1515,
	title = {Termolecular kinetics for the Mu+CO+M recombination reaction: A unique test of quantum rate theory},
	journal = {Journal of Chemical Physics},
	volume = {125},
	number = {1},
	year = {2006},
	note = {ISI Document Delivery No.: 061CTTimes Cited: 0Cited Reference Count: 66Pan, James J. Arseneau, Donald J. Senba, Masayoshi Garner, David M. Fleming, Donald G. Xie, Tiao Bowman, Joel M.},
	month = {Jul},
	pages = {13},
	type = {Article},
	abstract = {The room-temperature termolecular rate constants, k(0), for the Mu+CO+M reversible arrow MuCO+M (M=He, N-2, Ar) recombination reaction have been measured by the mu SR technique, and are reported for moderator gas pressures of up to similar to 200 bar (densities less than or similar to 0.4x10(22) molec cm(-3)). The experimental relaxation rates reveal an unusual signature, in being dominated by the electron spin-rotation interaction in the MuCO center dot radical that is formed in the addition step. In N-2 moderator, k(0)=1.2 +/- 0.1x10(-34) cm(6) s(-1), only about 30\% higher than found in Ar or He. The experimental results are compared with theoretical calculations carried out on the Werner-Keller-Schinke (WKS) surface [Keller , J. Chem. Phys. 105, 4983 (1996)], within the framework of the isolated resonance model (IRM). The positions and lifetimes of resonance states are obtained by solving the complex Hamiltonian for the nonrotating MuCO system, using an L-2 method, with an absorbing potential in the asymptotic region. Accurate values of the vibrational bound and resonance states of MuCO reveal unprecedented isotope effects in comparisons with HCO, due to the remarkable effect of replacing H by the very light Mu atom (m(Mu)approximate to 1/9m(H)). Due to its pronounced zero-point energy shift, there are only two (J=0) bound states in MuCO. Contributions from nonzero J states to the termolecular rate constants are evaluated through the J-shifting approximation, with rotational constants evaluated at the potential minimum. The value of the important A constant (181 cm(-1)) used in this approximation was supported by accurate J=K=1 calculations, from which A=180 cm(-1) was obtained by numerical evaluation. The calculations presented here, with a "weak collision factor" beta(c)=0.001, indicative of the very sparse density of MuCO states, give a very good account of both the magnitude and pressure dependence of the experimental rates, but only when the fact that the two initially bound (J=0) states become resonances for J > 0 is taken into account. This is the first time in IRM calculations of atom-molecule recombination reactions where J not equal 0 states have proven to be so important, thus providing a truly unique test of quantum rate theory. (c) 2006 American Institute of Physics.},
	keywords = {ADDITION-REACTIONS, DISSOCIATION DYNAMICS, FIELD-DEPENDENCE, GAS-PHASE, RATE-CONSTANT, RESOLUTION SPECTROSCOPIC DATA, RESONANCE ENERGIES, SPIN RELAXATION, thermal, THERMODYNAMIC PROPERTIES, UNIMOLECULAR, VIBRATIONALLY EXCITED DCO((X)OVER-TILDE(2)A{\textquoteright})},
	isbn = {0021-9606},
	url = {<Go to ISI>://000238849500019},
	author = {Pan, J. J. and Arseneau, D. J. and Senba, M. and Garner, D. M. and Fleming, Donald G. and Xie, T. and Bowman, J. M.}
}
@article {1082,
	title = {Density functional calculation of K-shell spectra of small molecules},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {148},
	number = {2},
	year = {2005},
	note = {ISI Document Delivery No.: 945UITimes Cited: 10Cited Reference Count: 44},
	month = {Aug},
	pages = {115-121},
	type = {Article},
	abstract = {Both Delta E-KS and time-dependent density functional theory (TD-DFT) methods, with approximations for the singlet-triplet splitting and for the relativistic corrections, were tested for the calculation of K-shell spectra of Ne, HF, H2O, NH3, CH4, and CO. Results from several exchange-correlation functionals as well as diffuse basis sets were compared with available experimental data. Excellent core excitation and core-electron ionization energies for Ne, HF, H2O, NH3, CH4, and CO can be obtained from Delta E with Perdew-Wang 1986 exchange and Perdew-Wang 1991 correlation functionals; and reasonable intensities for singlet excitations, from TD-DFT with exchange-correlation potential known as statistical average of orbital potentials. The dependence of the quality of Delta E on basis set is as expected: excitations to higher Rydberg levels requiring more diffuse functions. However, the oscillator strength seems to be more sensitive to the quality of the basis set. Suggestions are made for extending the procedure to larger systems. (c) 2005 Elsevier B.V. All rights reserved.},
	keywords = {ACCURATE, CO, core-electron binding energies, DFT, diffuse STO functions, EDGE, ELECTRON BINDING-ENERGIES, EXCITATION, EXCITED-STATES, GAS-PHASE, inner-shell excitation spectra, intensities, NEON, OSCILLATOR-STRENGTHS, relative, Rydberg levels, Slater-type orbitals, SPECTROSCOPY, time-dependent DFT},
	isbn = {0368-2048},
	url = {<Go to ISI>://000230527300007},
	author = {Chong, D. P.}
}
@article {1237,
	title = {Effects of solvent flow, dopant flow, and lamp current on dopant-assisted atmospheric pressure photoionization (DA-APPI) for LC-MS. Ionization via proton transfer},
	journal = {Journal of the American Society for Mass Spectrometry},
	volume = {16},
	number = {8},
	year = {2005},
	note = {ISI Document Delivery No.: 952BFTimes Cited: 42Cited Reference Count: 37},
	month = {Aug},
	pages = {1275-1290},
	type = {Article},
	abstract = {In this paper, the effects of solvent flow, dopant flow, and lamp power on proton transfer ionization in dopant-assisted (DA) atmospheric pressure photoionization (APPI) are investigated. A broad theoretical framework is presented, describing the primary photoionization process, the formation of protonated-solvent cluster ions, and the balance between analyte ion creation via proton transfer and loss via recombination. The principal experimental test system utilized methanol as the solvent, toluene as the dopant, and acridine as the analyte. Comparisons are made between acridine and a less basic compound, 9-methylanthracene (9-MA). Experimental determinations of the trends in the analyte MH+ signal and the total ion current (TIC) with variations in the subject parameters are provided. Experimental results and theory demonstrate that both the analyte signal and the TIC approach asymptotic limits with increases in dopant flow and/or lamp current (two factors which dictate the rate of photoion generation). The data show that these limits are lowered at higher solvent flow rates. These results are attributed to the recombination loss process, the rate of which increases with the second power of ion concentration. We deduce that the recombination rate constant increases with solvent flow rate, a consequence of the growth of ion-solvent clusters. Cluster growth is also believed to be a factor in the dramatic loss of sensitivity for 9-MA that occurs as the solvent flow is raised, because larger protonated-solvent cluster ions have greater solvation energies and may be unreactive with compounds having low gas-phase basicity and/or low solvation energy.},
	keywords = {DETECTOR, GAS-PHASE, ION-SOURCE, LIQUID-CHROMATOGRAPHY, MASS-SPECTROMETRY, METHANOL, PLASMA, SENSITIVITY, SOLVATION, SYSTEM},
	isbn = {1044-0305},
	url = {<Go to ISI>://000230975700009},
	author = {Robb, D. B. and Blades, M. W.}
}
@article {1110,
	title = {Homoleptic, sigma-bonded octahedral superelectrophilic metal carbonyl cations of iron(II), ruthenium(II), and osmium(II). Part 2: Syntheses and characterizations of [M(CO)(6)][BF4](2) (M = Fe, Ru, Os)},
	journal = {Inorganic Chemistry},
	volume = {44},
	number = {12},
	year = {2005},
	note = {ISI Document Delivery No.: 934LPTimes Cited: 8Cited Reference Count: 51},
	month = {Jun},
	pages = {4206-4214},
	type = {Article},
	abstract = {As the first examples of homoleptic, sigma-bonded superelectrophilic metal carbonyl cations with tetrafluoroborate [BF4](-) as the counter anions three thermally stable salts of the composition [M(CO)(6)][BF4](2) (M = Fe, Ru, Os) have been synthesized and extensively characterized by thermochemical, structural, and spectroscopic methods. A common synthetic route, the oxidative carbonylation of either Fe(CO)(5) (XeF2 as the oxidizer) or M-3(CO)(12) (M = Ru, Os) (F-2 as the oxidizer) in the conjugate Bronsted-Lewis superacid HF/BF3, was employed. The thermal behavior of the three salts, studied by differential scanning calorimetry (DSC) and gas-phase IR spectroscopy of the decomposition products, has been compared to that of the corresponding [SbF6](-) salts. The molecular structures Of [M(CO)(6)][BF4](2) (M = Fe, Os) were obtained by single-crystal X-ray diffraction at 100 K. X-ray powder diffraction data for [M(CO)(6)][BF4](2) (M = Ru, Os) were obtained between 100 and 300 K in intervals of 50 K. All three salts are isostructural and crystallized in the tetragonal space group I4/m (No. 87). As for the corresponding [M(CO)(6)][SbF6](2) salts (M = Fe, Flu, Os), similar unit cell parameters and vibrational fundamentals were also found for the three [BF4](-) compounds. For the structurally characterized salts [M(CO)(6)][BF4](2) (M =. Fe, Os), very similar bond parameters for both cations and anions were found. Hence, the invariance of structural and spectroscopic properties Of [M(CO)(6)](2+) cations (M = Fe, Ru, Os) extended from the fluoroantimonates [Sb2F11](-) and [SbF6](-) as counteranions also to [BF4](-).},
	keywords = {ANTIMONY PENTAFLUORIDE, CHEMISTRY, GAS-PHASE, LEWIS-ACIDS, MAS-NMR-SPECTRA, MOLECULAR-STRUCTURE, SPECTROSCOPIC PROPERTIES, SYSTEM, UNDECAFLUORODIANTIMONATE(V), VIBRATIONAL-SPECTRA},
	isbn = {0020-1669},
	url = {<Go to ISI>://000229710600022},
	author = {Finze, M. and Bernhardt, E. and Willner, H. and Lehmann, C. W. and Aubke, F.}
}
@article {1121,
	title = {Theoretical studies of alkyl radicals in the NaY and HY zeolites},
	journal = {J. Phys. Chem. A},
	volume = {109},
	number = {32},
	year = {2005},
	note = {ISI Document Delivery No.: 954TRTimes Cited: 8Cited Reference Count: 68},
	month = {Aug},
	pages = {7242-7250},
	type = {Article},
	abstract = {<p>Interplay of quantum mechanical calculations and experimental data on hyperfine coupling constants of ethyl radical in zeolites at several temperatures was engaged to study the geometries and binding energies and to predict the temperature dependence of hyperfine splitting of a series of alkyl radicals in zeolites for the first time. The main focus is on the hyperfine interaction of alkyl radicals in the NaY and HY zeolites. The hyperfine splitting for neutral free radicals and free radical cations is predicted for different zeolite environments. This information can be used to establish the nature of the muoniated alkyl radicals in the NaY and HY zeolites via mu SR experiments. The ration hyperfine coupling constants of the ethane radical cation in these zeolites are very large with relatively little dependence on temperature. It was found that the intramolecular dynamics of alkyl free radicals are only weakly affected by their strong binding to zeolites. In contrast, the substrate binding has a significant effect on their intermolecular dynamics.</p>},
	keywords = {CYCLOHEXADIENYL RADICALS, DENSITY-FUNCTIONAL CALCULATIONS, ELECTRON-SPIN-RESONANCE, ethyl, GAS-PHASE, HYPERFINE COUPLING-CONSTANTS, INTERNAL-ROTATION, INTRAMOLECULAR MOTION, METHYL, REORIENTATIONAL DYNAMICS},
	isbn = {1089-5639},
	url = {<Go to ISI>://000231178300029},
	author = {K. Ghandi* and Zahariev, F. E. and Wang, Y. A.}
}
@article {1014,
	title = {Mechanisms of Staudinger reactions within density functional theory},
	journal = {J. Org. Chem.},
	volume = {69},
	number = {13},
	year = {2004},
	note = {ISI Document Delivery No.: 831IDTimes Cited: 25Cited Reference Count: 96},
	month = {Jun},
	pages = {4299-4308},
	type = {Article},
	abstract = {<p>The Staudinger reactions of substituted phosphanes and azides have been investigated by using density functional theory. Four different initial reaction mechanisms have been found. All systems studied go through a cis-transition state rather than a trans-transition state or a one-step transition state. The one-step pathway of the phosphorus atom attacking the substituted nitrogen atom is always unfavorable energetically. Depending on the substituents on the azide and the phosphane, the reaction mechanism with the lowest initial reaction barrier can be classified into three categories: (1) like the parent reaction, PH3 + N3H, the reaction goes through a cis-transition state, approaches a cis-intermediate, overcomes a PN-bond-shifting transition state, reaches a four-membered ring intermediate, dissociates N-2 by overcoming a small barrier, and results in the final products: N-2 and a phosphazene; (2) once reaching the cis-intermediate, the reaction goes through the N-2-eliminating transition state and produces the final products; (3) the reaction has a concerted initial cis-transition state, in which the phosphorus atom attacks the first and the third nitrogen atoms of the azide simultaneously and reaches an intermediate, and then the reaction goes through similar steps of the first reaction mechanism. In contrast to the previous predictions on the relative stability of the unsubstituted cis-configured phosphazide intermediate and the unsubstituted trans-configured phosphazide intermediate, the total energy of the substituted trans-configured phosphazide intermediate is close to that of the substituted cis-configured phosphazide intermediate. The preference of the initial cis-transition state reaction pathway is thoroughly discussed. The relative stability of the cis- and the trans-intermediates is explored and analyzed with the aid of molecular orbitals. The effects of substituents and solvent effects on the reaction mechanisms of the Staudinger reactions are discussed in detail.</p>},
	keywords = {AB-INITIO, GAS-PHASE, GAUSSIAN-TYPE BASIS, GOLD(I) COMPLEXES, METAL-COMPLEXES, MOLECULAR-ORBITAL METHODS, ORGANIC-MOLECULES, PHOSPHINIMIDE COMPLEXES, TRIAZADIENYL FLUORIDE, X-RAY CRYSTAL},
	isbn = {0022-3263},
	url = {<Go to ISI>://000222187200003},
	author = {Tian, W. Q. and Y. A. Wang*}
}
@article {860,
	title = {Muonium formation as a probe of radiation chemistry in sub- and supercritical carbon dioxide},
	journal = {Journal of Physical Chemistry A},
	volume = {108},
	number = {52},
	year = {2004},
	note = {ISI Document Delivery No.: 882FPTimes Cited: 5Cited Reference Count: 97},
	month = {Dec},
	pages = {11613-11625},
	type = {Article},
	abstract = {Muonium (Mu = mu(+)e(-)), which can be considered a light isotope of the H atom, has been observed for the first time in supercritical CO2 (ScCo2). It is Unreactive on a time scale of a few microseconds and over a wide density range from well below to well above the CO2 critical density rho(c) = 0.47 g/cm(3). The fraction of muon polarization in muonium, P-Mu, does not vary significantly at low densities but changes quickly at the highest densities, approaching zero. This density dependence is reflected in a concomitant increase observed in the lost fraction of polarization, P-L, demonstrating that the dynamics of Mu formation and depolarization in ScCO2 is a direct probe of radiolysis effects in the terminal muon radiation track. In marked contrast to previous studies in hydrogen-containing solvents, C2H6 and H2O, over comparable density ranges, the diamagnetic fraction, P-D, was found to be almost independent of density in CO2, attributed to the formation of the stable solvated MuCO(2)(+) molecular ion in this hydrogen-free solvent. The differing density dependences of both the Mu and the diamagnetic fraction in Co-2, in comparison with the rather similar trends seen for both in C2H6 and H2O, supports previous claims of a significant role played by proton (muon) transfer reactions in the competing processes involved in Mu formation in hydrogen-containing solvents. In addition to this being the first report of radiolysis effects accompanying energetic positive muons stopping in ScCO2, it is the only report of end of track effects in this solvent, which has many applications in nuclear waste management and green chemistry. With a mass intermediate between that of the electron, which has provided most radiation-chemistry studies in ScCO2 to date, and the proton (or alpha-particle), implanted muons provide a unique data set, characteristic of higher LET radiation, that may be relevant to radiolysis effects induced in ScCO2 by alpha decay from heavy nuclei, for which there are no comparable studies.},
	keywords = {AQUEOUS-SOLUTIONS, CROSS-SECTIONS, EXCESS ELECTRON-TRANSPORT, GAS-PHASE, LIQUID WATER, MAGNETIC-RESONANCE, ORGANIC FREE-RADICALS, PRESSURE-DEPENDENCE, relaxation, SOLVENT ANIONS, SPIN},
	isbn = {1089-5639},
	url = {<Go to ISI>://000225924800018},
	author = {Ghandi, K. and Bridges, M. D. and Arseneau, D. J. and Fleming, Donald G.}
}
@article {723,
	title = {Resonance enhanced multiphoton dissociation of polycyclic aromatic hydrocarbons cations in an RF ion trap},
	journal = {Chemical Physics Letters},
	volume = {373},
	number = {3-4},
	year = {2003},
	note = {ISI Document Delivery No.: 681BGTimes Cited: 7Cited Reference Count: 35},
	month = {May},
	pages = {292-298},
	type = {Article},
	abstract = {We present a novel method for recording the absorption spectra of cations of non-volatile molecules using resonance enhanced multiphoton dissociation of trapped ions. Ions are produced through a 2-1aser desorption/ionization process in an RF ion trap mass-spectrometer. A third tunable visible laser induces fragmentation of the trapped ions with a yield dependent on the absorption cross-sections of the ions. Using this method we have recorded the visible absorption spectrum of two PAH isomers, phenanthrene and anthracene. (C) 2003 Elsevier Science B.V. All rights reserved.},
	keywords = {ENERGETICS, fragmentation, GAS-PHASE, IONIZATION, IR EMISSION, MASS-SPECTROMETRY, PAHs, PHOTODISSOCIATION, RADICAL CATIONS, SPECTROSCOPY},
	isbn = {0009-2614},
	url = {<Go to ISI>://000183016300010},
	author = {Rolland, D. and Specht, A. A. and Blades, M. W. and Hepburn, J. W.}
}
@article {507,
	title = {Confined space and cations enhance the power of a chiral auxiliary: photochemistry of 1,2-diphenylcyclopropane derivatives},
	journal = {Chemical Communications},
	number = {8},
	year = {2002},
	note = {ISI Document Delivery No.: 541TFTimes Cited: 5Cited Reference Count: 19},
	pages = {830-831},
	type = {Article},
	abstract = {Alkali ion-exchanged Y-zeolites significantly enhance asymmetric induction in the photoisomerization of a number of cis-1,2-diphenylcyclopropane derivatives containing a distant chiral auxiliary.},
	keywords = {GAS-PHASE, PI INTERACTION},
	isbn = {1359-7345},
	url = {<Go to ISI>://000174999900015},
	author = {Sivaguru, J. and Scheffer, J. R. and Chandarasekhar, J. and Ramamurthy, V.}
}
@article {459,
	title = {Control of enantioselectivity in the photochemical conversion of alpha-oxoamides into beta-lactam derivatives},
	journal = {Organic Letters},
	volume = {4},
	number = {9},
	year = {2002},
	note = {ISI Document Delivery No.: 545XYTimes Cited: 19Cited Reference Count: 34},
	month = {May},
	pages = {1443-1446},
	type = {Article},
	abstract = {[GRAPHIC] Several approaches to asymmetric induction in the alpha-oxoamide (1) to beta-lactam (2) photorearrangement are described. Best results are obtained via irradiation of ionic and covalent chiral auxiliary-containing reactants in the crystalline state and in the interior supercages of zeolites.},
	keywords = {AMINO-ACID, ASYMMETRIC INDUCTION, CATION-PI INTERACTIONS, CRYSTALLINE STATE, GAS-PHASE, GEOMETRIC REQUIREMENTS, II, PHOTOCYCLIZATION, REACTIONS, SOLID-STATE PHOTOCHEMISTRY, ZWITTERIONS},
	isbn = {1523-7060},
	url = {<Go to ISI>://000175243900009},
	author = {Natarajan, A. and Wang, K. and Ramamurthy, V. and Scheffer, J. R. and Patrick, B.}
}
@article {439,
	title = {Hydrogen/deuterium exchange of myoglobin ions in a linear quadrupole ion trap},
	journal = {Rapid Communications in Mass Spectrometry},
	volume = {16},
	number = {20},
	year = {2002},
	note = {ISI Document Delivery No.: 604ADTimes Cited: 10Cited Reference Count: 26},
	pages = {1941-1945},
	type = {Article},
	abstract = {The hydrogen/deuterium (H/D) exchange of gas-phase ions of holo- and apo-myoglobin has been studied by confining the ions in a linear quadrupole ion trap with D2O or CD3OD at a pressure of several mTorr. Apo-myoglobin ions were formed by collision-induced dissociation of holomyoglobin ions between the orifice and skimmer of the ion sampling system. The exchange takes place on a time scale of seconds. Earlier cross section measurements have shown that holomyoglobin ions can have more compact structures than apo-myoglobin. Despite this, both holomyoglobin and apo-myoglobin in charge states +8 to +14 are found to exchange nearly the same number of hydrogens (ca. 103) in 4 s. It is possible the ions fold or unfold to new conformations on the much longer time scale of the exchange experiment compared with the cross section measurements. Copyright (C) 2002 John Wiley Sons, Ltd.},
	keywords = {COLLISION CROSS-SECTIONS, CYTOCHROME-C, GAS-PHASE, HEME, HOLOMYOGLOBIN, HYDROGEN-DEUTERIUM EXCHANGE, MASS-SPECTROMETRY, OF-FLIGHT, PROTEIN IONS, STABILITY, SYSTEM},
	isbn = {0951-4198},
	url = {<Go to ISI>://000178592700007},
	author = {Mao, D. M. and Ding, C. F. and Douglas, D. J.}
}
@article {375,
	title = {Hyperfine and host-guest interactions of the Mu-cyclohexadienyl radical in NaY zeolite},
	journal = {Journal of Physical Chemistry B},
	volume = {106},
	number = {25},
	year = {2002},
	note = {ISI Document Delivery No.: 565EUTimes Cited: 8Cited Reference Count: 88},
	month = {Jun},
	pages = {6395-6407},
	type = {Article},
	abstract = {The adsorption and dynamical behavior of the muonated cyclohexadienyl radical (C(6)H(6)Mu) in NaY zeolite, formed by muonium (Mu) addition on adsorbed benzene. was investigated by the muon spin resonance (muSR) technique, primarily at loadings of 2-3 C6H6 molecules per supercage of NaY. The dynamics of this radical are expected to be the same as its isotopic analogue, C6H7, for which there are no similar data available. Both TF-muSR and ALC-muSR spectra were recorded, with the most detailed information provided by the positions and line widths of the avoided level crossing resonances. In concert with H-2 NMR, neutron diffraction and molecular dynamics studies of the parent benzene molecule, as well as current theoretical calculations, the dominant adsorption site for the C(6)H(6)Mu radical is believed to be the S-II Na cation, within a supercage, which gives rise to three observed ALC lines, corresponding to two different orientations for the muon (proton) of the CHMu methylene group: pointing toward (endo) and away (exo) from the Na cation. The cation interaction gives rise to unprecedentedly large (approximate to20\%) shifts in hyperfine coupling constants, indicative of a strong bond formed with the T electrons of the C(6)H(6)Mu radical. An additional but weaker resonance line is also seen, which is interpreted as being due to adsorption at the window sites between supercages. The ALC lines associated with the CH,,Mu radical bound to both the Na cation and window sites are all broad, approximate to1 kG, change little with temperature and exhibit mainly static line shapes over the whole temperature range studied, from 3 to 322 K. This indicates a much stronger host-guest interaction for C(6)H(6)Mu, particularly with the Na cation. than is known for benzene, to the extent that this site acts as an effective trap for the free radical, over the critical muSR time scale of 50 ns.},
	keywords = {AROMATIC-MOLECULES, ELASTIC NEUTRON-SCATTERING, GAS-PHASE, H-2 NMR, MAGNETIC-RESONANCE, MOLECULAR-DYNAMICS, RAY-POWDER DIFFRACTION, REORIENTATIONAL DYNAMICS, SODIUM-Y ZEOLITE, SPIN RELAXATION},
	isbn = {1520-6106},
	url = {<Go to ISI>://000176356700007},
	author = {Fleming, Donald G. and Shelley, M. Y. and Arseneau, D. J. and Senba, M. and Pan, J. J. and Roduner, E.}
}
@article {442,
	title = {Tandem mass spectrometry of protein-protein complexes: Cytochrome c-cytochrome b(5)},
	journal = {Journal of the American Society for Mass Spectrometry},
	volume = {13},
	number = {1},
	year = {2002},
	note = {ISI Document Delivery No.: 504QXTimes Cited: 31Cited Reference Count: 53},
	month = {Jan},
	pages = {59-71},
	type = {Article},
	abstract = {An improved method to interpret triple quadrupole MS/MS experiments of complexes of large ions is presented and applied to a study of the complex formed by the proteins cytochrome c and cytochrome b(5). Modeling of the activation and dissociation process shows that most of the reaction occurs near the collision cell exit where ions have the highest internal energies. Experiments at different collision cell pressures or with different collision gases (Ne, Ar, Kr) are interpreted with a previously proposed collision model (Chen et al., Rapid Commun. Mass Spectrom. 1998, 12, 1003-1010) to calculate the internal energy added to ions to cause dissociation. Small but systematic differences under different experimental conditions are attributed to different times available for reaction. A method to correct for this is presented. Ne, Ar, and Kr are found to have similar energy transfer efficiencies. Complexes of cytochrome c and cytochrome b5 are detected in ESI mass spectra but with abundances less than expected from the solution equilibrium. Dissociation of the cytochrome c-cytochrome b(5) complexes with charge k gives as the most abundant fragments, cytochrome b(5)(+3) and cytochrome c(+(k+3)). Adding charges to the complex destabilizes it. A series of cytochrome c variants with Lys residues thought to be involved in solution binding replaced by Ala showed no differences in the energy required to induce dissociation of the gas phase complex. The implications for the binding of the gas phase ions are inconclusive. (J Am Soc Mass Spectrom 2002, 13, 59-71) ((C)) 2002 American Society for Mass Spectrometry.},
	keywords = {ACTIVATION, BINDING, COLLISION-INDUCED DISSOCIATION, CROSS-SECTIONS, ELECTROSPRAY-IONIZATION, GAS-PHASE, INTERNAL ENERGY, ION-TRAP, NONCOVALENT COMPLEXES, YEAST ISO-1-FERRICYTOCHROME-C},
	isbn = {1044-0305},
	url = {<Go to ISI>://000172868300007},
	author = {Mauk, M. R. and Mauk, A. G. and Chen, Y. L. and Douglas, D. J.}
}
@article {5189,
	title = {Collision-induced dissociation of bradykinin ions in the interface region of an ESI-MS},
	journal = {Journal of the American Society for Mass Spectrometry},
	volume = {12},
	number = {7},
	year = {2001},
	note = {ISI Document Delivery No.: 447HHTimes Cited: 17Cited Reference Count: 42},
	month = {Jul},
	pages = {772-779},
	type = {Article},
	abstract = {By applying different electric field strengths to the orifice-skimmer region of an electrospray ionization mass spectrometer, the rate of dissociation can be varied based on the amount of infernal energy acquired by an ion through collisions: with the curtain gas molecules. Both the Arrhenius equation and Rice-Ramsperger-Kassel (RRK) theory can be used to predict the rate of dissociation of internally excited molecules. A previously determined model for collision-induced dissociation is tested by comparison of predicted and experimentally observed orifice-skimmer potential differences for dissociation of ions. The rate of collision-induced dissociation of bradykinin ions is determined by monitoring the fragments produced in a mass spectrometer. The semi-quantitative model is found to yield effective predictions when accurate Arrhenius and RRK parameters are utilized. (C) 2001 American Society for Mass Spectrometry.},
	keywords = {ACTIVATION, CYTOCHROME-C, ELECTROSPRAY-IONIZATION, GAS-PHASE, IDENTIFICATION, INFRARED RADIATIVE DISSOCIATION, IONIZATION MASS-SPECTROMETRY, MOLECULES, PEPTIDES, PROTEIN IONS},
	isbn = {1044-0305},
	url = {<Go to ISI>://000169565500002},
	author = {Schneider, B. B. and Douglas, D. J. and Chen, D. D. Y.}
}
@article {5053,
	title = {Detection of noncovalent complex between alpha-amylase and its microbial inhibitor tendamistat by electrospray ionization mass spectrometry},
	journal = {Rapid Communications in Mass Spectrometry},
	volume = {15},
	number = {2},
	year = {2001},
	note = {ISI Document Delivery No.: 396KYTimes Cited: 11Cited Reference Count: 58},
	pages = {89-96},
	type = {Article},
	abstract = {Electrospray ionization mass spectrometry (ESI-MS) is now routinely used for detection of noncovalent complexes. However, detection of noncovalent protein-protein complexes is not a widespread practice and still produces some challenges for mass spectrometrists. Here we demonstrate the detection of a noncovalent protein-protein complex between alpha -amylase and its microbial inhibitor tendamistat using ESI-MS. Crude porcine pancreatic alpha -amylase was purified using a glycogen precipitation method. Noncovalent complexes between porcine pancreatic alpha -amylase and its microbial inhibitor tendamistat are probed and detected using ESI-MS. The atmosphere-vacuum ESI conditions along with solution conditions and the ratio of inhibitor over enzyme strongly affect the detection of noncovalent complexes in the gas phase. ESI mass spectra of alpha -amylase at pH 7 exhibited charge states significantly lower than that reported previously, which is indicative of a native protein conformation necessary to produce a noncovalent complex. Detection of noncovalent complexes in the gas phase suggests that further use of conventional biochemical approaches to provide a qualitative, and in some cases even quantitative, characterization of equilibria of noncovalent complexes in solution is possible. Copyright (C) 2001 John Wiley \& Sons, Ltd.},
	keywords = {ANALYTICAL ULTRACENTRIFUGATION, BINDING, CRYSTAL-STRUCTURE, CYTOCHROME-C, GAS-PHASE, HEME, MYOGLOBIN, PROBING CONFORMATIONAL-CHANGES, PROTEIN PROTEINASE-INHIBITORS, RECOGNITION SITES},
	isbn = {0951-4198},
	url = {<Go to ISI>://000166636600003},
	author = {Douglas, D. J. and Collings, B. A. and Numao, S. and Nesatyy, V. J.}
}
@article {5200,
	title = {Orbital angular momentum (Renner-Teller) effects in the (2)Pi(i) ground state of silicon methylidyne (SiCH)},
	journal = {Journal of Chemical Physics},
	volume = {114},
	number = {2},
	year = {2001},
	note = {ISI Document Delivery No.: 388ZMTimes Cited: 19Cited Reference Count: 42},
	month = {Jan},
	pages = {725-734},
	type = {Article},
	abstract = {The ground state vibrational energy levels of jet-cooled SiCH and SiCD have been studied by a combination of laser-induced fluorescence and wavelength-resolved fluorescence techniques. The radicals were produced by a pulsed electric discharge at the exit of a supersonic expansion using tetramethylsilane or methyltrichlorosilane as the precursor. Emission spectra have been obtained by pumping both perpendicular and parallel (vibronically induced) bands, providing complementary information on the Si-C stretching and Si-C-H bending modes. Ground state energy levels up to 4000 cm(-1) have been assigned and fitted using a vibrational Hamiltonian that incorporates Renner-Teller, spin-orbit, vibrational anharmonicity, and Fermi resonance interactions. The validity of the derived parameters has been tested using the isotope relations. (C) 2001 American Institute of Physics.},
	keywords = {ELECTRONIC-SPECTRUM, FERMI-RESONANCE INTERACTIONS, GAS-PHASE, MOLECULAR-STRUCTURE, MONOFLUOROSILYLENE, PYROLYSIS JET SPECTROSCOPY, SIMPLEST UNSATURATED SILYLENE, spin-orbit, TRIATOMIC-MOLECULES, VIBRATIONAL FREQUENCIES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000166213000011},
	author = {Smith, T. C. and Li, H. Y. and Hostutler, D. A. and Clouthier, D. J. and Merer, A. J.}
}
@article {4768,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set - VII. Effects of poorer geometry and poorer basis sets},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {106},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 274BPTimes Cited: 7Cited Reference Count: 40},
	month = {Jan},
	pages = {1-6},
	type = {Article},
	abstract = {Our efficient method of calculating accurate core-electron binding energies has been applied to many cases. In order to extend the application to larger systems, such as oligomers and clusters; model polymers; and adsorbates on metals, respectively, the use slightly smaller basis sets and geometry optimized by a semiempirical molecular orbital method such as Austin Model I, without sacrificing accuracy should be aimed for. In this paper, we report the results of our study on the effects of using such poorer geometry and poorer basis sets. (C) 2000 Elsevier Science B.V. All rights reserved.},
	keywords = {AFFINITIES, APPROXIMATION, ATOMS, core-electron binding energies, DFT, ESCA, ethyl perfluoroacetate, GAS-PHASE, ISOMERS, MOLECULES, SPECTRA, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://000084744100001},
	author = {Chong, D. P. and Bureau, C.}
}
@article {4935,
	title = {The electronic spectrum of silicon methylidyne (SiCH), a molecule with a silicon-carbon triple bond in the excited state},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {8},
	year = {2000},
	note = {ISI Document Delivery No.: 284RDTimes Cited: 22Cited Reference Count: 56},
	month = {Feb},
	pages = {3662-3670},
	type = {Article},
	abstract = {The (A) over tilde (2)Sigma(+)-X (2)Pi(i) transition of jet-cooled silicon methylidyne, SiCH, has been recorded by laser-induced fluorescence in the 850-600 nm region. The radical was produced in an electric discharge using tetramethylsilane as the precursor. Fifteen cold bands of SiCH and 16 bands of SiCD have been assigned vibrationally, giving the upper state frequencies as v(2)({\textquoteright})=715/558 cm(-1) and v(3)({\textquoteright})=1168/1127 cm(-1) for SiCH/SiCD. Rotational analysis of the 0(0)(0) and 3(0)(3) bands for each isotopomer has given the following molecular structures: r(0)({\textquoteright})(Si-C)=1.692 52(8), r(0)({\textquoteright})(C-H)=1.0677(4), r(0)({\textquoteright})(Si-C)=1.6118(1), and r(0)({\textquoteright})(C-H)=1.0625(5) Angstrom. The silicon-carbon bond length in the X (2)Pi ground state of SiCH (electron configuration ...sigma(2)pi(3)) is typical for a Si=C double bond; in the (A) over tilde (2)Sigma(+) excited state (...sigma(1)pi(4)) it corresponds to a triple bond. This work provides the first experimental measurement of the length of the carbon-silicon triple bond. (C) 2000 American Institute of Physics. [S0021-9606(00)00508-0].},
	keywords = {DISCHARGE JET SPECTROSCOPY, FREQUENCIES, GAS-PHASE, GEOMETRY, laser spectroscopy, MONOFLUOROSILYLENE, ROTATIONAL ANALYSIS, SIMPLEST UNSATURATED SILYLENE, SYSTEM, TRANSITION, vibrational},
	isbn = {0021-9606},
	url = {<Go to ISI>://000085345300022},
	author = {Smith, T. C. and Li, H. Y. and Clouthier, D. J. and Kingston, C. T. and Merer, A. J.}
}
@article {4925,
	title = {Hot atom reaction yields in Mu(*)+H-2 and T-*+H-2 from quasiclassical trajectory cross sections on the Liu-Siegbahn-Truhlar-Horowitz surface},
	journal = {Journal of Chemical Physics},
	volume = {112},
	number = {21},
	year = {2000},
	note = {ISI Document Delivery No.: 315YCTimes Cited: 7Cited Reference Count: 128},
	month = {Jun},
	pages = {9390-9403},
	type = {Review},
	abstract = {In order to provide an assessment of the "global" accuracy of the Liu-Siegbahn-Truhlar-Horowitz (LSTH) potential surface for H-3, hot atom reaction yields, which are determined from collision processes over an energy range much wider than that of single-collision experiments, have been calculated for the Mu*+H-2 and T*+H-2 systems. The isotopic comparison of muonium (Mu=mu(+)e(-)), an ultralight isotope of hydrogen (m(Mu)/m(H)approximate to 1/9), with the heaviest H-atom isotope, tritium, is a novel approach in testing the global accuracy of the H-3 surface. These reaction yields have been calculated using a formalism developed for (mu(+)) charge exchange, with input cross sections for elastic, inelastic (rovibrational excitation) and reactive collisions determined from quasi classical trajectories on the LSTH surface, in the center-of-mass energy range 0.5-11 eV. The rate of energy loss of the hot atom (Mu* or T*) due to elastic and inelastic collisions with the moderator (H-2) drastically affects the hot atom reaction yield. In particular, the forwardness of the angular differential cross section for the elastic process plays a crucial role in determining the stopping power for hot atoms. Good agreement is obtained in the absolute yields for both Mu(*)+H-2 and T-*+H-2, for the first time from microscopic cross sections, demonstrating that the LSTH surface remains surprisingly accurate over a wide range of energy and isotopic mass. (C) 2000 American Institute of Physics. [S0021- 9606(00)01920-6].},
	keywords = {CHARGE-EXCHANGE, COLLISIONS, GAS-PHASE, H+D-2->HD+D REACTION, Kinetic isotope, POTENTIAL-ENERGY SURFACE, QUANTUM-STATE DISTRIBUTIONS, RATE CONSTANTS, SHOCK TUBE TECHNIQUE, TEMPERATURE-RANGE, ZERO-POINT ENERGIES},
	isbn = {0021-9606},
	url = {<Go to ISI>://000087139700023},
	author = {Senba, M. and Fleming, Donald G. and Arseneau, D. J. and Mayne, H. R.}
}
@article {4897,
	title = {Measurements of Mu+NO termolecular kinetics up to 520 bar: isotope effects and the Troe theory},
	journal = {Physical Chemistry Chemical Physics},
	volume = {2},
	number = {4},
	year = {2000},
	note = {ISI Document Delivery No.: 281JDTimes Cited: 3Cited Reference Count: 58},
	pages = {621-629},
	type = {Article},
	abstract = {The recombination reaction Mu + NO + MMuNO + M (M = He, N-2, CH4) has been studied by the muon spin relaxation/rotation (mu SR) technique up to 520 bar at room temperature. The reaction remains in the low pressure regime throughout. The measured termolecular addition rate constant in N-2, 8.8 +/- 0.3 x 10(-33) cm(6) s(-1), is essentially the same as that found in our earlier study at pressures below 60 bar [J. J. Pan et al., J. Phys. Chem., 1995, 99, 17160]. It is somewhat smaller in He, 7.7 +/- 1.0 x 10(-33), but larger in CH4, 12.8 +/- 2.0 x 10(-33). The Mu + NO reaction is about five times slower than the corresponding H + NO reaction. The strong collision limits of the rate constants for three H-isotopes (Mu, H, D) reacting with NO have been estimated with Troe{\textquoteright}s formalism for unimolecular dissociation in the low pressure regime, based on the ab initio potential energy surface of Guadagnini et al. [J. Chem. Phys., 1995, 102, 774]. The Troe calculations give less than satisfactory agreement with experiment with the corresponding weak collision factor, beta(c), higher than expected by a factor of similar to 2 for H + NO. The calculated kinetic isotope effect in the strong collision limit for Mu/H is weaker than the measured effect by a factor of two giving an apparent large isotope effect in this factor, beta(c)(Mu) approximate to 1/2,beta(o)(H), possibly due to mode specific collisional stabilization.},
	keywords = {COLLISIONAL ENERGY-TRANSFER, DISSOCIATION, ELECTRON-SPIN EXCHANGE, GAS-PHASE, HIGH-PRESSURES, HNO, muonium, RATE CONSTANTS, relaxation, THERMAL UNIMOLECULAR REACTIONS},
	isbn = {1463-9076},
	url = {<Go to ISI>://000085154400025},
	author = {Pan, J. J. and Arseneau, D. J. and Senba, M. and Fleming, Donald G. and Himmer, U. and Suzuki, Y.}
}
@article {4723,
	title = {The rate constant for Mu+O-2 addition in competition with rapid spin exchange},
	journal = {Physica B-Condensed Matter},
	volume = {289},
	year = {2000},
	note = {ISI Document Delivery No.: 330GBTimes Cited: 3Cited Reference Count: 158th International Conference on Muon Spin Rotation, Relaxation and ResonanceAUG 30-SEP 03, 1999LES DIABLERETS, SWITZERLANDEuropean Phys Soc, Paul Scherrer Inst, Eidgenoss Tech Hochschule, Univ Zurich, European Sci Fdn, Swiss Natl Sci Fdn, Neue Aargauer Bank, Sauerstoffwerk Lenzburg AG, Hamamatsu Photon, EG \& G Berthold GmbH \& Co KG, Prophysik AG, Kroger \& Co, Wenger SA, Alcatel Hochvakuum Tech GmbH, Sunrise AG, Dramer AG, Automobil \& Motoren AG},
	month = {Aug},
	pages = {503-506},
	type = {Proceedings Paper},
	abstract = {The rate of the addition reaction H + O-2 {\textendash}> HO2, is measured at high O-2 concentrations (up to 40 bar of O-2 at room temperature) through its competition with rapid spin exchange, to give k(ch)(0) = 8.7 +/- 0.8 x 10(-3)3 cm(6)s(-1) ch (C) 2000 Published by Elsevier Science B.V. All rights reserved.},
	keywords = {ELECTRON-SPIN EXCHANGE, GAS-PHASE, muonium, muonium oxygen recombination kinetics spin exchange, radicals, relaxation},
	isbn = {0921-4526},
	url = {<Go to ISI>://000087953500130},
	author = {Arseneau, D. J. and Senba, M. and Pan, J. J. and Fleming, Donald G.}
}
@article {4474,
	title = {The carbonyl chlorine(I) cation [ClCO](+)},
	journal = {Angewandte Chemie-International Edition},
	volume = {38},
	number = {6},
	year = {1999},
	note = {ISI Document Delivery No.: 177VXTimes Cited: 11Cited Reference Count: 28},
	pages = {823-825},
	type = {Article},
	keywords = {CATIONS, GAS-PHASE, INFRARED-SPECTRUM, IR spectroscopy, OCS, Raman spectroscopy, SPECTROSCOPIC CHARACTERIZATION, SUPERACID SYSTEMS},
	isbn = {1433-7851},
	url = {<Go to ISI>://000079232700020},
	author = {Bernhardt, E. and Willner, H. and Aubke, F.}
}
@article {4245,
	title = {Applications of collision dynamics in quadrupole mass spectrometry},
	journal = {Journal of the American Society for Mass Spectrometry},
	volume = {9},
	number = {2},
	year = {1998},
	note = {ISI Document Delivery No.: YT841Times Cited: 50Cited Reference Count: 44},
	month = {Feb},
	pages = {101-113},
	type = {Article},
	abstract = {Some applications of collision dynamics in the field of quadrupole mass spectrometry are presented. Previous data on the collision induced dissociation of ions in triple quadrupole mass spectrometers is reviewed. A new method to calculate the internal energy distribution of activated ions directly from the increase in the cross section for dissociation with center of mass energy is presented. This method, although approximate, demonstrates explicitly the high efficiency of transfer of translational to internal energy of organic ions. It is argued that at eV center of mass energies, collisions between protein ions and neutrals such as Ar are expected to be highly inelastic. The discovery and application of collisional cooling in radio frequency quadrupoles is reviewed. Some previously unpresented data on fragment ion energies in triple quadrupole tandem mass spectrometry are shown that demonstrate directly the loss of kinetic energy of fragment ions in the cooling process. The development of the energy loss method to measure collision cross sections of protein ions in triple quadrupole instruments is reviewed along with a new discussion of the effects of inelastic collisions in these experiments and related ion mobility experiments. (C) 1998 American Society for Mass Spectrometry.},
	keywords = {ACTIVATION, BOND-ENERGIES, GAS-PHASE, INDUCED DISSOCIATION, ION FRAGMENTATION, IONS, MECHANISM, MOLECULES, POLYATOMIC, SIZE, TRIPLE QUADRUPOLE},
	isbn = {1044-0305},
	url = {<Go to ISI>://000071650400001},
	author = {Douglas, D. J.}
}
@article {4394,
	title = {Determination of dissolved metal species by electrospray ionization mass spectrometry},
	journal = {Analytical Chemistry},
	volume = {70},
	number = {11},
	year = {1998},
	note = {ISI Document Delivery No.: ZR483Times Cited: 49Cited Reference Count: 50},
	month = {Jun},
	pages = {2225-2235},
	type = {Article},
	abstract = {The distribution of metal species in solution was determined using now injection electrospray ionization mass spectrometry. Complexes formed by selected metal ions with added organic ligands in 50:50 water/acetonitrile and 50:50 water/methanol under acidic, neutral, and basic conditions were detected using electrospray ionization conditions optimized to best represent solution-phase interactions. Metal species containing acetate, nitrate, and solvent molecules predominated in acidic solution but became less abundant at higher pH. Interactions between metal ions and added organic ligands became more selective with increasing pH, showing the expected preference of hard and soft ligands for metal ions:of the corresponding type. Species distributions also tended toward larger complexes as pH increased. Overall ion yield was greater for aqueous acetonitrile than for aqueous methanol solutions; however, reduction of copper(II) in aqueous acetonitrile resulted in the detection of copper(I) complexes for certain ligands. Experimental results for copper(II) and 8-hydroxyquinoline in 50:50 water/methanol showed good agreement with aqueous speciation predicted using the thermodynamic equilibrium model MINEQL. Detection of neutral complexes was achieved by protonation, deprotonation, or electrochemical oxidation during electrospray.},
	keywords = {COMPLEXES, copper, GAS-PHASE, LIGANDS, PHASE ION CHEMISTRY, PROTEINS, SOLVENT, SPECIATION, STOICHIOMETRY},
	isbn = {0003-2700},
	url = {<Go to ISI>://000073981600011},
	author = {Ross, A. R. S. and Ikonomou, M. G. and Thompson, J. A. J. and Orians, K. J.}
}
@article {4447,
	title = {Pre-steady state kinetic analysis of an enzymatic reaction monitored by time-resolved electrospray ionization mass spectrometry},
	journal = {Biochemistry},
	volume = {37},
	number = {21},
	year = {1998},
	note = {ISI Document Delivery No.: ZR717Times Cited: 73Cited Reference Count: 53},
	month = {May},
	pages = {7664-7669},
	type = {Article},
	abstract = {For the first time, the new technique of time-resolved electrospray ionization mass spectrometry (ESI-MS) has been used to accurately measure the pre-steady state kinetics of an enzymatic reaction by monitoring a transient enzyme intermediate. The enzyme used to illustrate this approach, Bacillus circulans xylanase, is a retaining glycosidase that hydrolyzes xylan or beta-xylobiosides through a double-displacement mechanism involving a covalent xylobiosyl-enzyme intermediate. A low steady state level of this intermediate formed during the hydrolysis of 2,5-dinitrophenyl beta-D-xylobioside was detected by time-resolved ESI-MS. The low concentration of this intermediate and its rate of formation did not permit pre-steady state kinetic analysis. By contrast, the covalent intermediate accumulates fully when the Tyr80Phe mutant hydrolyzes the same substrate. Using time-resolved ESI-MS, the pre-steady state kinetic parameters for the formation of the covalent intermediate in the mutant xylanase have been determined. The kinetic data are in agreement with those determined by monitoring the release of 2,5-dinitrophenol with stopped-flow W-vis spectroscopy. This demonstrates that time-resolved ESI-MS can be used to accurately monitor the pre-steady state kinetics of enzymatic reactions, with the advantage of identifying transient enzyme intermediates by their mass.},
	keywords = {ACTIVE-SITE NUCLEOPHILE, AMINO-ACID, BACILLUS-CIRCULANS XYLANASE, beta-glucosidase, CELLULASES, CYTOCHROME-C, GAS-PHASE, IDENTIFICATION, inhibitors, MECHANISMS},
	isbn = {0006-2960},
	url = {<Go to ISI>://000074006700002},
	author = {Zechel, D. L. and Konermann, L. and Withers, S. G. and Douglas, D. J.}
}
@article {4423,
	title = {Theory of muon spin relaxation of Mu+CO},
	journal = {Physical Review A},
	volume = {58},
	number = {6},
	year = {1998},
	note = {ISI Document Delivery No.: 145CDTimes Cited: 5Cited Reference Count: 35},
	month = {Dec},
	pages = {4431-4446},
	type = {Article},
	abstract = {In previous papers [Phys. Rev. A 50, 4743 (1994); 54, 4815 (1996)] a theoretical description of the signals associated with the muon spin relaxation of simple muonated gaseous radicals has been presented. These gaseous radicals were assumed to have been formed during the slowing down process of the muons in the gaseous target and assumed to be stable chemical species at the initial observation time. The observed signals were attributed to these stable radicals. In this paper the theoretical description is extended to include situations where the radicals are formed in slow processes as opposed to fast processes with the assumption that the muon exists as muonium at the initial observation time. This muonium then reacts for the time duration of the experiment, which is limited by the muon{\textquoteright}s lifetime. The theoretical treatment is based on an operator expansion of the spin density operators for muonium and for the molecular radicals whose time dependences are described by a set of coupled linearized quantum kinetic equations. Relaxation of the signals is due to two effects, namely, the chemical reactions themselves and the collisions that reorient the molecular radical{\textquoteright}s rotational angular momentum. This affects the muon{\textquoteright}s spin via intramolecular couplings between the muon{\textquoteright}s spin, the radical{\textquoteright}s free-electron spin, and the radical{\textquoteright}s rotational angular momentum. The coefficients of the radical{\textquoteright}s spin Hamiltonian, the collisional reorientation lifetimes (cross sections), and the chemical reaction rates may be used as fitting parameters to describe the experimental signals. These could also be calculated from first principles. [S1050-2947(98)00212-1].},
	keywords = {EXCHANGE, GAS-PHASE, IRREDUCIBLE CARTESIAN TENSORS, O-2, radicals, REACTION-KINETICS},
	isbn = {1050-2947},
	url = {<Go to ISI>://000077352700025},
	author = {Turner, R. E. and Snider, R. F.}
}
@article {3917,
	title = {Accurate density functional calculation of core electron binding energies .5. Application to nitriles. Model molecules for polyacrylonitrile revisited},
	journal = {Journal of Electron Spectroscopy and Related Phenomena},
	volume = {83},
	number = {2-3},
	year = {1997},
	note = {ISI Document Delivery No.: XC597Times Cited: 24Cited Reference Count: 30},
	month = {Feb},
	pages = {227-234},
	type = {Article},
	abstract = {A recent procedure for computing accurate core electron binding energies (CEBEs) via density functional theory (DFT) is applied to acetonitrile, propionitrile, 2-cyanopropane, acrylonitrile, methacrylonitrile and the 2-methylglutaronitrile conformer of lowest energy, The first three systems have been studied in the past as model compounds to interpret the XPS spectrum of polyacrylonitrile (PAN) using post-Hartree-Fock finite-difference calculations, in order to solve a controversy in the assignment of chemically shifted atoms in the C 1s region, This assignment is revisited with the unrestricted generalized transition-state model and a combined functional of Becke{\textquoteright}s 1988 exchange with Perdew{\textquoteright}s 1986 correlation. Using Dunning{\textquoteright}s correlation-consistent polarized valence triple zeta basis sets with scaling improvements, we obtain predicted CEBEs for gasphase acetonitrile, propionitrile and acrylonitrile in remarkable agreement with experiment (average absolute deviation 0.09 eV). The CEBEs of these systems confirm the overall trends of the previous attributions of their respective gas-phase XPS spectrum, except in the case of propionitrile. These results, as well as those on 2-cyanopropane, methacrylonitrile and 2-methylglutaronitrile, bring some additional information on the extrapolation of the results to the assignment of the C 1s contributions of polyacrylonitrile. (C) 1997 Elsevier Science B.V.},
	keywords = {APPROXIMATION, BASIS-SETS, computation, CORE LEVELS, density, functional theory, GAS-PHASE, NITRILES, POLYACRYLONITRILE, SPECTROSCOPY, X-ray photoelectron spectroscopy, XPS},
	isbn = {0368-2048},
	url = {<Go to ISI>://A1997XC59700014},
	author = {Bureau, C. and Chong, D. P. and Lecayon, G. and Delhalle, J.}
}
@article {3932,
	title = {Collision cross sections of myoglobin and cytochrome c ions with Ne, Ar, and Kr},
	journal = {Journal of the American Society for Mass Spectrometry},
	volume = {8},
	number = {7},
	year = {1997},
	note = {ISI Document Delivery No.: XG350Times Cited: 78Cited Reference Count: 27},
	month = {Jul},
	pages = {681-687},
	type = {Article},
	abstract = {The energy losses of ions of myoglobin and cytochrome c in collisions with Ne, Ar, and Kr have been measured with a triple quadrupole mass spectrometer system. The results have been interpreted with drag coefficients, suitable for the case of an object moving through a low density gas, to give collision cross sections or, equivalently, projection areas. For a given charge state, these cross sections with Ne, Ar, and Kr are nearly identical. No evidence is found for substantial contributions to the cross section from ion-induced dipole forces. Comparisons of cross sections obtained with different gases and comparisons to literature cross sections measured by ion mobility suggest that a {\textquoteright}{\textquoteright}diffuse{\textquoteright}{\textquoteright} scattering model,suitable for collisions with a rough surface, gives the best description of collisions between protein ions and neutrals. (C) 1997 American Society for Mass Spectrometry.},
	keywords = {GAS-PHASE, PROTEIN IONS},
	isbn = {1044-0305},
	url = {<Go to ISI>://A1997XG35000001},
	author = {Chen, Y. L. and Collings, B. A. and Douglas, D. J.}
}
@article {3981,
	title = {F-19 spin-rotation constants and shielding tensor of sulphur difluoride from its microwave spectrum},
	journal = {Journal of Chemical Physics},
	volume = {106},
	number = {17},
	year = {1997},
	note = {ISI Document Delivery No.: WV763Times Cited: 12Cited Reference Count: 46},
	month = {May},
	pages = {6916-6922},
	type = {Article},
	abstract = {The microwave spectrum of the unstable molecule sulphur difluoride, SF2, prepared via a pulsed electric discharge in an SF6/OCS mixture, has been measured using a pulsed jet cavity Fourier transform spectrometer. F-19 hyperfine structure has been resolved, and unusually small, negative values have been determined for two of the spin-rotation coupling constants. These constants have been used to calculate the 19F principal, inertial axis nuclear shielding components; the determined paramagnetic shieldings are also unusual and produce a large positive average shielding, sigma(av). The shieldings have been compared with the corresponding constants obtained for OF2, SiF2, and GeF2. The results for SF2 are consistent with values determined from earlier NMR experiments and ab initio calculations. The origin of the unusual shieldings has been found, and is discussed, using a semi-quantitative model, in terms of the geometry and the electronic energy level structure of the molecule. (C) 1997 American Institute of Physics.},
	keywords = {DIPOLE, DISCHARGE, ELECTRONIC-SPECTRUM, GAS-PHASE, HYPERFINE CONSTANTS, INFRARED-SPECTRUM, OXYGEN DIFLUORIDE, SF2, SPECTROSCOPY, SULFUR DIFLUORIDE},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1997WV76300014},
	author = {Gatehouse, B. and Muller, H. S. P. and Gerry, M. C. L.}
}
@article {4076,
	title = {Ion-molecule reactions of halocarbon cations with polycyclic aromatic hydrocarbons in a quadrupole ion trap .1. Differentiation of structural isomers},
	journal = {Journal of Mass Spectrometry},
	volume = {32},
	number = {8},
	year = {1997},
	note = {ISI Document Delivery No.: XQ564Times Cited: 9Cited Reference Count: 26},
	month = {Aug},
	pages = {864-874},
	type = {Article},
	abstract = {Ion-molecule reactions between polycyclic aromatic hydrocarbons (PAHs) and ions (R+) generated from halogenated hydrocarbons (dichloromethane, chloroform, carbon tetrachloride, 1,1-dichloroethane, difluoromethane and 1,1-difluoroethane) in a quadrupole ion trap were used to differentiate a series of structural isomers of PAHs. This differentiation was based on the formation of [M + R](+) and [M + R - HX](+) products (X = Cl, F) between the halocarbon ions (R+) and PAH molecules (M). Halomethanes were found to give rise predominantly to the elimination products [M + R - HX](+), while the haloethanes also yielded significant amounts of the [M + R](+) adducts. Differences in the ionization energies of the PAH isomers seem to be partially responsible for this differentiation process, Collision-induced dissociation experiments also revealed structural differences in the adducts of different PAH isomers. (C) 1997 by John Wiley \& Sons, Ltd.},
	keywords = {DIMETHYL ETHER, ETHER CHEMICAL-IONIZATION, GAS-PHASE, halocarbon ions, ion-molecule, IONIZATION MASS-SPECTROMETRY, isomer differentiation, polycycle aromatic hydrocarbons, quadrupole ion trap, REACTIONS},
	isbn = {1076-5174},
	url = {<Go to ISI>://A1997XQ56400009},
	author = {Mosi, A. A. and Cullen, W. R. and Eigendorf, G. K.}
}
@article {3600,
	title = {The near infrared electronic spectrum of tungsten methylidyne, WCH},
	journal = {Journal of Chemical Physics},
	volume = {105},
	number = {15},
	year = {1996},
	note = {ISI Document Delivery No.: VM554Times Cited: 19Cited Reference Count: 29},
	month = {Oct},
	pages = {6168-6182},
	type = {Article},
	abstract = {The laser excitation spectrum of tungsten methylidyne, WCH, has been recorded in the 12 000-15 400 cm(-1) region. A total of 14 vibronic bands of WCH and 16 bands of WCD have been observed in this region. Rotational analysis shows that the ground state is (X) over tilde 3/2((2) Delta), with the substitution structure r(0)(W=C)=1.7366(5) Angstrom and r(0)(C-H)=1.076(5) Angstrom. The excited vibronic levels have been assigned, on the basis of their WCH/WCD isotope shifts and their wavelength resolved fluorescence patterns, to three electronic states, (A) over tilde 3/2((2) Delta), (B) over tilde 1/2((2) Pi), and (C) over tilde 5/2(2 Phi), at 12 090, 13 392, and 14 110 cm(-1), respectively. The wavelength resolved fluorescence spectra have also established the low-lying vibrational levels of the ground state. The ground state bending fundamental lies at 660 cm(-1), while the W-C stretching frequency is 1006 cm(-1); the corresponding frequencies in WCD are 501 cm(-1) and 953 cm(-1), respectively. No evidence for the C-H stretching frequency has been found. Emission has also been observed to a low-lying electronic state, 813 cm(-1) above the (X) over tilde 3/2 state. The pattern of rotationally resolved emission to this state clearly indicates that it is a (4) Sigma(1/2) state. Its bending frequency is 612 cm(-1), and its W-C stretching frequency is 971 cm(-1), indicating a slightly longer bond length than in the (X) over tilde 3/2 state. High resolution cw laser spectra of the (0,0) bands of the two lowest excited electronic states [(A) over tilde 3/2((2) Delta) and (B) over tilde 1/2((2) Pi)] reveal a small splitting of the four principal tungsten isotopes (W-182, W-183, W-184, and W-186) which serves to confirm the presence of tungsten in the carrier. Hyperfine splitting associated with the W-183 nucleus (I = 1/2) has been observed for the (0,0) band of the (A) over tilde 3/2- (X) over tilde 3/2 system, allowing the electron configuration of the ground state to be elucidated. (C) 1996 American Institute of Physics.},
	keywords = {COMPLEXES, FREE-RADICALS, GAS-PHASE, HYPERFINE-STRUCTURE, LASER-INDUCED FLUORESCENCE, SPECTROSCOPY, STATES, SYSTEM, TRANSITION, ZNCH3},
	isbn = {0021-9606},
	url = {<Go to ISI>://A1996VM55400009},
	author = {Barnes, M. and Gillett, D. A. and Merer, A. J. and Metha, G. F.}
}
@article {3837,
	title = {Theory of muon spin relaxation of gaseous C(2)H(4)Mu},
	journal = {Physical Review A},
	volume = {54},
	number = {6},
	year = {1996},
	note = {ISI Document Delivery No.: VX714Times Cited: 5Cited Reference Count: 32},
	month = {Dec},
	pages = {4815-4829},
	type = {Article},
	abstract = {A theoretical study of the muon spin relaxation of the gaseous muonated ethyl radical C(2)H(4)Mu is expanded in this paper to include both longitudinal and transverse signals. This study is based upon an operator expansion of the spin-density operator for the radical with its time dependence described by the linearized quantum Boltzmann equation. Relaxation is due to collisions which reorient the radical{\textquoteright}s rotational angular momentum while effects on the muon{\textquoteright}s spin are due to couplings between the muon{\textquoteright}s spin, the radical{\textquoteright}s free-electron spin, and the radical{\textquoteright}s rotational angular momentum. The coefficients of the radical{\textquoteright}s spin Hamiltonian and the collisional lifetimes (cross sections) are used as fitting parameters to describe the transverse signals. A fit to the transverse data by itself and a global fit to both the transverse and longitudinal data are obtained with good accuracy.},
	keywords = {CHARGE-EXCHANGE, CONSTANTS, FREE-RADICALS, GAS-PHASE, IRREDUCIBLE CARTESIAN TENSORS, KINETIC-EQUATIONS, PRESSURE-DEPENDENCE, RESONANCE},
	isbn = {1050-2947},
	url = {<Go to ISI>://A1996VX71400033},
	author = {Turner, R. E. and Snider, R. F.}
}
@article {3419,
	title = {NITROSYL N-O BOND-CLEAVAGE DURING REACTIONS OF ORGANOMETALLIC NITROSYL COMPLEXES OF THE GROUP-6 ELEMENTS},
	journal = {Comments on Inorganic Chemistry},
	volume = {17},
	number = {4},
	year = {1995},
	note = {ISI Document Delivery No.: RH843Times Cited: 11Cited Reference Count: 44Part A},
	pages = {239-254},
	type = {Article},
	abstract = {The nitrosyl ligands in organotransition-metal nitrosyl complexes usually stay intact during chemical transformations of these complexes. However, our continuing study of the characteristic reactivity of Group 6 organometallic nitrosyl complexes has recently revealed a number of new product complexes which result from N-O bond cleavage of the nitrosyl groups in the reactants. The various reactions and reaction conditions during which these complexes undergo facile nitrosyl N-O bond dissociation are summarized, and mechanistic ideas as to why these bond cleavages occur are also presented.},
	keywords = {(ETA-5-C5ME5)RU(NO), ACTIVATION, COORDINATED NITRIC-OXIDE, COORDINATIVELY UNSATURATED BRIDGING, GAS-PHASE, GROUP 6, LIGANDS, MIGRATORY INSERTION, MOLYBDENUM, NITROSYL, NITROSYL BOND CLEAVAGE, OXIDATIVE ADDITION-REACTIONS, OXO COMPLEXES, TUNGSTEN},
	isbn = {0260-3594},
	url = {<Go to ISI>://A1995RH84300003},
	author = {Legzdins,Peter and Young, M. A.}
}
@article {3420,
	title = {SPONTANEOUS ISOMERIZATION OF SYMMETRICAL M(MU-NO)(2)M LINKAGES TO (ON)M=N=M=O GROUPINGS},
	journal = {Journal of the American Chemical Society},
	volume = {117},
	number = {34},
	year = {1995},
	note = {ISI Document Delivery No.: RR735Times Cited: 13Cited Reference Count: 50},
	month = {Aug},
	pages = {8798-8806},
	type = {Article},
	abstract = {{Treatment of Cp*Mo(NO)R(2) complexes (Cp* = eta(5)-C(5)Me(5); R = CH(2)CMe(3), CH(2)CMe(2)Ph) in C6H6 at 5 degrees C with H-2 results in the formation of [Cp*MoR](2)(mu-NO)(2) products (R = CH(2)CMe(3) (1), CH(2)CMe(2)Ph (2)) which are isolable in 25-30\% yields. Similar treatment of an equimolar mixture of Cp*Mo(NO)(CH(2)SiMe(3))(2) and Cp*W(NO)(CH(2)SiMe(3))(2) with H-2 results in the formation of a heterobimetallic species, [Cp*Mo(CH(2)SiMe(3))](mu-NO)(2)[Cp*W(CH(2)SiMe(3))] (3). Complexes 1, 2, and 3 isomerize in solution at ambient temperatures To form [Cp*Mo-(NO)R](mu-N)[Cp*Mo(O)R] (R = CH(2)CMe(3) (4), CH(2)CMe(2)Ph (5)) and a 60:40 (M(1) = W:M(1) = Mo) mixture of [Cp*M(1)(NO)(CH(2)SiMe(3))](mu-N)[Cp*M(2)(O)(CH(2)SiM(3))] (6), respectively. The solid-state molecular structures of 1 and 6 have been established by single-crystal X-ray crystallographic analyses. Crystals of [Cp*Mo(CH(2)CMe(3))](2)-(mu-NO)(2) (1) are orthorhombic of space group Pbcn: a = 12.570(3) Angstrom},
	keywords = {(ETA-5-C5ME5)RU(NO), BOND, COMPLEXES, GAS-PHASE, LIGANDS, MOLYBDENUM, NITRIC-OXIDE, ORGANOMETALLIC NITROSYL CHEMISTRY, OXIDATIVE ADDITION-REACTIONS, TUNGSTEN},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1995RR73500013},
	author = {Legzdins,Peter and Young, M. A. and Batchelor, R. J. and Einstein, F. W. B.}
}
@article {3012,
	title = {CHEMICAL-REACTION KINETICS AND HEISENBERG SPIN-EXCHANGE OF THE ETHYL RADICAL WITH OXYGEN},
	journal = {Hyperfine Interactions},
	volume = {87},
	number = {1-4},
	year = {1994},
	note = {ISI Document Delivery No.: PA118Times Cited: 6Cited Reference Count: 86th International Conference on Muon Spin Rotation/Relaxation/ResonanceMAY 31-JUN 11, 1993MAUI, HI},
	pages = {899-904},
	type = {Proceedings Paper},
	abstract = {The kinetics of the chemical reaction and Heisenberg spin exchange of the ethyl radical with oxygen in the gas phase is investigated using the time differential muSR technique in longitudinal magnetic fields. At a total pressure of 1.5 bar and a temperature of 311 K, rate constants of k1 = (9.2 +/- 0.6) . 10(-12) cm3 molecules-1 s-1 for chemical reaction and k(ex) = (4.2 +/- 2.3) . 10(-10) cm3 molecules-1 s-1 for spin exchange are obtained.},
	keywords = {GAS-PHASE, muonium},
	isbn = {0304-3843},
	url = {<Go to ISI>://A1994PA11800010},
	author = {Dilger, H. and Schwager, M. and Roduner, E. and Reid, I. D. and Fleming, Donald G.}
}
@article {3169,
	title = {RATE OF ABSTRACTION OF HYDROGEN-ATOMS FROM ETHANE BY MUONIUM},
	journal = {Hyperfine Interactions},
	volume = {87},
	number = {1-4},
	year = {1994},
	note = {ISI Document Delivery No.: PA118Times Cited: 7Cited Reference Count: 186th International Conference on Muon Spin Rotation/Relaxation/ResonanceMAY 31-JUN 11, 1993MAUI, HI},
	pages = {911-916},
	type = {Proceedings Paper},
	abstract = {{Thermal reaction rates for the gas-phase reaction Mu + C2H6 {\textendash}> MuH + C2H5 have been measured by muSR over the temperature range 510-730 K. The usual Arrhenius expression},
	keywords = {FLASH-PHOTOLYSIS, GAS-PHASE, REACTION-KINETICS},
	isbn = {0304-3843},
	url = {<Go to ISI>://A1994PA11800012},
	author = {Snooks, R. and Arseneau, D. J. and Baer, S. and Fleming, Donald G. and Senba, M. and Pan, J. J. and Shelley, M.}
}
@article {3183,
	title = {THEORY OF MUON SPIN RELAXATION OF SIMPLE GASEOUS FREE-RADICALS},
	journal = {Physical Review A},
	volume = {50},
	number = {6},
	year = {1994},
	note = {ISI Document Delivery No.: PX179Times Cited: 9Cited Reference Count: 30Part A},
	month = {Dec},
	pages = {4743-4754},
	type = {Article},
	keywords = {CHARGE-EXCHANGE, CONSTANTS, GAS-PHASE, IRREDUCIBLE CARTESIAN TENSORS, KINETIC-EQUATIONS, PRESSURE-DEPENDENCE},
	isbn = {1050-2947},
	url = {<Go to ISI>://A1994PX17900035},
	author = {Turner, R. E. and Snider, R. F.}
}
@article {2762,
	title = {FUNDAMENTAL-ASPECTS OF FT-ICR AND APPLICATIONS TO CHEMISTRY},
	journal = {Hyperfine Interactions},
	volume = {81},
	number = {1-4},
	year = {1993},
	note = {ISI Document Delivery No.: MN873Times Cited: 2Cited Reference Count: 29},
	pages = {171-178},
	type = {Article},
	abstract = {Fourier transform ion cyclotron resonance (FT-ICR) spectroscopy, a modem form of mass spectrometry whose advantages were first demonstrated in our laboratory in 1974, is characterized by ultrahigh mass resolution, wide mass range, high speed and automatic mass calibration. Together with the FT-ICR double resonance experiment, these advantages make FT-ICR a powerful technique for studying complex ion/molecule reaction pathways and for general problems in analytical mass spectrometry. In addition, the high resolution principles of FT-ICR have been widely adopted around the world for precise mass measurements of nuclides.},
	keywords = {GAS-PHASE, ION-CYCLOTRON RESONANCE, ISOTOPES, PENNING-TRAP, SPECTROSCOPY, TRANSFORM MASS-SPECTROMETRY},
	isbn = {0304-3843},
	url = {<Go to ISI>://A1993MN87300018},
	author = {Comisarow, M. B.}
}
