@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 {762,
	title = {Cationic carbonyl complexes of rhodium(I) and rhodium(III): Syntheses, vibrational spectra, NMR studies, and molecular structures of tetrakis(carbonyl)rhodium(I) heptachlorodialuminate and -gallate, [Rh(CO)(4)][Al2Cl7] and [Rh(CO)(4)][Ga2Cl7]},
	journal = {Inorganic Chemistry},
	volume = {42},
	number = {12},
	year = {2003},
	note = {ISI Document Delivery No.: 688AXTimes Cited: 6Cited Reference Count: 73},
	month = {Jun},
	pages = {3801-3814},
	type = {Article},
	abstract = {{Dimeric rhodium(I) bis(carbonyl) chloride, [Rh(CO)(2)(mu-Cl)](2), is found to be a useful and convenient starting material for the syntheses of new cationic carbonyl complexes of both rhodium(l) and rhodium(III). Its reaction with the Lewis acids AlCl3 or GaCl3 produces in a CO atmosphere at room temperature the salts [Rh(CO)(4)][M2CI7] (M = Al, Ga), which are characterized by Raman spectroscopy and single-crystal X-ray diffraction. Crystal data for [Rh(CO)(4)][Al2Cl7]: triclinic, space group P1 (No. 2); a = 9.705(3)},
	keywords = {ACIDS, ANIONS, CO, CRYSTAL, EXCHANGE, IR, metals, MONOXIDE, RH, UNDECAFLUORODIANTIMONATE(V)},
	isbn = {0020-1669},
	url = {<Go to ISI>://000183410900016},
	author = {von Ahsen, B. and Bach, C. and Berkei, M. and Kockerling, M. and Willner, H. and Hagele, G. and Aubke, F.}
}
@article {571,
	title = {[Co(Co)(5)][(CF3)(3)BF]: A stable salt of a homoleptic trigonal-bipyramidal metal-carbonyl cation},
	journal = {Angewandte Chemie-International Edition},
	volume = {42},
	number = {18},
	year = {2003},
	note = {ISI Document Delivery No.: 681QPTimes Cited: 11Cited Reference Count: 34},
	pages = {2077-2079},
	type = {Article},
	keywords = {ACIDS, ANIONS, borates, carbonyl ligands, CO, cobalt complexes, MOLECULAR-STRUCTURE, RH, structure elucidation, superacids, UNDECAFLUORODIANTIMONATE(V), VIBRATIONAL-SPECTRA, X-RAY-DIFFRACTION},
	isbn = {1433-7851},
	url = {<Go to ISI>://000183047100021},
	author = {Bernhardt, E. and Finze, M. and Willner, H. and Lehmann, C. W. and Aubke, F.}
}
@article {539,
	title = {Microwave spectrum, geometry, and hyperfine constants of PdCO},
	journal = {Journal of Physical Chemistry A},
	volume = {106},
	number = {24},
	year = {2002},
	note = {ISI Document Delivery No.: 563BXTimes Cited: 14Cited Reference Count: 48},
	month = {Jun},
	pages = {5803-5808},
	type = {Article},
	abstract = {The pure rotational spectrum of palladium monocarbonyl. PdCO, has been measured between 6000 and 24 000 MHz using a cavity pulsed jet Fourier transform microwave spectrometer. The molecules were prepared by laser ablation of Pd in the presence of CO contained in an Ar backing gas. The spectra of 15 isotopomers have been used to determine the molecular geometry from the measured rotational constants. Centrifugal distortion constants are in good agreement with those calculated from a literature harmonic force field. A nuclear quadrupole coupling constant and nuclear spin-rotation constant have been determined for Pd-105. Nuclear shielding parameters have been evaluated from the measured spin-rotation constant. The geometry is discussed with reference to theoretical data and to other molecules containing an M-CO bond.},
	keywords = {CL, CLUSTERS, CO, MOLECULAR-STRUCTURE, MONOCARBONYLS, palladium, PURE ROTATIONAL SPECTRUM, SOLID ARGON, {BR},
	isbn = {1089-5639},
	url = {<Go to ISI>://000176235000007},
	author = {Walker, N. R. and Hui, J. K. H. and Gerry, M. C. L.}
}
@article {5062,
	title = {Pure rotational spectrum and structure of platinum monocarbonyl, PtCO},
	journal = {Journal of Physical Chemistry A},
	volume = {105},
	number = {42},
	year = {2001},
	note = {ISI Document Delivery No.: 486EGTimes Cited: 20Cited Reference Count: 43},
	month = {Oct},
	pages = {9659-9663},
	type = {Article},
	abstract = {The pure rotational spectrum of platinum monocarbonyl, PtCO, has been measured between 6500 and 20000 MHz, using a cavity pulsed jet Fourier transform microwave spectrometer. The molecules were prepared by laser ablation of Pt in the presence of CO contained in the Ar backing gas of the jet. Spectra of nine isotopic species have been measured and have been used to determine the molecular geometry. The centrifugal distortion constants agree well with those calculated from a literature force field. The Pt-195 nuclear spin-rotation constant has been used to estimate the Pt-195 shielding and its span.},
	keywords = {ATOMS, CO, CONSTANTS, DENSITY-FUNCTIONAL CALCULATIONS, INFRARED-SPECTRA, M(CO)(X), METAL-CARBONYL MOLECULES, MICROWAVE-SPECTRA, PD, SOLID NEON},
	isbn = {1089-5639},
	url = {<Go to ISI>://000171805000006},
	author = {Evans, C. J. and Gerry, M. C. L.}
}
@article {4961,
	title = {{The reactions of the third transition series metal hexafluorides, MF6},
	journal = {Journal of Fluorine Chemistry},
	volume = {102},
	number = {1-2},
	year = {2000},
	note = {ISI Document Delivery No.: 302YMTimes Cited: 8Cited Reference Count: 77},
	month = {Mar},
	pages = {243-252},
	type = {Article},
	abstract = {{The reactions of the third transition (5d) series metal hexafluorides PtF6, IrF6, OsF6, ReF6 and WF6 with CO are studied in the Lewis superacid SbF5, the Bronsted superacid HF and the conjugate Bronsted-Lewis superacid HF-SbF5, in order to evaluate their potential as reactants in reductive carbonylations. These reactions are aimed at the generation of homoleptic metal carbonyl cations of the type [M(CO)(n)](m+)},
	keywords = {<IR(CO)(6)>(3+), carbonyl fluoride, CO, FLUOROSULFATES, HEXACARBONYLS, homoleptic carbonyl complexes, INCLUDING STEREOISOMERS, metal hexafluorides, MOLECULAR-STRUCTURE, NOBLE-METALS, PALLADIUM(II), platinum, superacid, UNDECAFLUORODIANTIMONATE(V), VIBRATIONAL-SPECTRA},
	isbn = {0022-1139},
	url = {<Go to ISI>://000086394100033},
	author = {von Ahsen, B. and Bach, C. and Pernice, H. and Willner, H. and Aubke, F.}
}
@article {4189,
	title = {Synthesis and characterization of homoleptic ruthenium(II) imidazole complexes, and a carbonyl species derived by CO abstraction from DMF},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {76},
	number = {10},
	year = {1998},
	note = {ISI Document Delivery No.: 156LMTimes Cited: 15Cited Reference Count: 37},
	month = {Oct},
	pages = {1379-1388},
	type = {Article},
	abstract = {{[Ru(II)(L)(6)](2+) complexes were synthesized from [Ru(DMF)(6)][CF3SO3](3); DMF = dimethylformamide},
	keywords = {ABSTRACTION, AQUATION, CHEMISTRY, CO, COORDINATION, crystal structures, CRYSTAL-STRUCTURES, hexakis(imidazole)ruthenium(II) triflates, PORPHYRIN},
	isbn = {0008-4042},
	url = {<Go to ISI>://000078002800008},
	author = {Baird, I. R. and Rettig, S. J. and James, Brian R. and Skov, K. A.}
}
@article {3006,
	title = {DIOXYGEN AND CARBON-MONOXIDE BINDING TO APOLAR CYCLOPHANE HEMES - DURENE-CAPPED HEMES},
	journal = {Journal of the American Chemical Society},
	volume = {116},
	number = {1},
	year = {1994},
	note = {ISI Document Delivery No.: MT212Times Cited: 40Cited Reference Count: 48},
	month = {Jan},
	pages = {6-14},
	type = {Article},
	abstract = {Detailed solution kinetic and equilibria data (mainly in toluene) are presented for the reversible binding of CO and O2 to the five-coordinate hemes Fe(por)B, where B is 1,5-dicyclohexylimidazole or 1,2-dimethylimidazole (chosen to mimic the R- and T-states, respectively) and por = the dianion of some durene-capped porphyrins with variable length linking methylene straps on either side of the durene moiety (4/4, 5/5, or 7/7 methylenes). Use of spectrophotometric equilibrium titrations from 30 to -50-degrees-C, stopped-flow data, and laser flash photolysis under either CO or CO/O2 mixtures, has allowed for determination of on and off rates, equilibrium constants, and, in the case of the 4/4-system, thermodynamic constants for the binding. Increasing steric hindrance provided by the durene cap, in the order 7/7 < 5/5 < 4/4, is generally less than expected from studies with other heme derivatives; in combination with the complete absence of polarity effects, as within nonpolar distal sites, the durene hemes exhibit poor differentiation between CO and O2. However, the distorted 4/4-derivative discriminates between CO and O2 in a novel way through a {\textquoteright}{\textquoteright}proximal effect{\textquoteright}{\textquoteright} associated with deformation of the porphyrin skeleton from planarity, the effect being largely reflected by an increased CO dissociation rate.},
	keywords = {BINDING, CO, CRYSTAL-STRUCTURE, FREE-BASE, HEMOGLOBIN, IRON(II) PORPHYRINS, LIGAND-BINDING, O-2, O2 BINDING, SPERM WHALE, T-STATE},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1994MT21200002},
	author = {David, S. and James, Brian R. and Dolphin, D. and Traylor, T. G. and Lopez, M. A.}
}
@article {7315,
	title = {A LEED CRYSTALLOGRAPHIC ANALYSIS FOR THE C(2X2) SURFACE-STRUCTURE FORMED BY THE CHEMISORPTION OF PH3 ON THE RH(100) SURFACE},
	journal = {Surface Science},
	volume = {268},
	number = {1-3},
	year = {1992},
	note = {ISI Document Delivery No.: HR728Times Cited: 5Cited Reference Count: 26},
	month = {May},
	pages = {L274-L278},
	type = {Letter},
	abstract = {An analysis with low-energy electron diffraction (LEED) is reported for the c(2 x 2) structure obtained by the adsorption and dissociation of PH3 on the Rh(100) surface. Intensity-versus-energy curves measured for 12 independent beams were compared with those from multiple scattering calculations for overlayer structural models in which the metal atoms remain in their regular bulk positions. The best correspondence between the two sets of beam intensities occurs with P atoms chemisorbed in the "expected" 4-coordinate bonding sites, and with the nearest-neighbour P-Rh bond distance equal to 2.13 angstrom.},
	keywords = {ADSORPTION, CHEMISTRY, CO, H-2, PHOSPHORUS-CONTAINING MOLECULES, PREADSORBED PHOSPHORUS},
	isbn = {0039-6028},
	url = {<Go to ISI>://A1992HR72800006},
	author = {Lou, J. R. and Mitchell, K. A. R.}
}
@article {7369,
	title = {SYNTHESIS AND CHARACTERIZATION OF DERIVATIZED CAPPED PORPHYRINS},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {70},
	number = {5},
	year = {1992},
	note = {ISI Document Delivery No.: JL870Times Cited: 4Cited Reference Count: 31},
	month = {May},
	pages = {1366-1374},
	type = {Article},
	abstract = {{The syntheses of porphyrins carrying either a fully hydrophobic cavity with a benzene moiety (32a,b) or a polar cavity with an amidobenzene (32c-d) are described. Terephthaldehyde (1) was converted to benzene-bisalkanoic acids (8, 10) and nitrobenzene-bisalkanoic acids (13 and 16) by using standard methods. The corresponding diacid chlorides 17a-d were used to acylate two equivalents of a beta-unsubstituted pyrrole, and the ketonic groups were reduced by diborane. Following the transformation of the nitro function to the acetamide, appropriate modifications of the ethyl ester functions afforded the key bisformylpyrroles 25a-d. The cyanoacrylate-protected formyl pyrrole derivatives were mono-chlorinated at the alpha-methyl groups and condensed with two equivalents of an alpha-unsubstitutued pyrrole to give the dipyrromethane dimers. Strong aqueous alkali caused saponification of the two ester groups and deprotection of the formyl functions to produce the dipyrromethane dimer 30, which, after thermal decarboxylation, was cyclized intramolecularly in acidic medium to give the porphyrins 32 (n = 4 or 5},
	keywords = {BINDING, CO, HUMAN OXYHEMOGLOBIN, IRON(II), O-2, RESOLUTION, STEREOCHEMISTRY},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1992JL87000017},
	author = {Tang, H. and Wijesekera, T. P. and Dolphin, D.}
}
