@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 {4769,
	title = {Density functional calculation of core-electron binding energies of isomers of C3H6O2 and C3H5NO},
	journal = {International Journal of Quantum Chemistry},
	volume = {76},
	number = {1},
	year = {2000},
	note = {ISI Document Delivery No.: 262BNTimes Cited: 4Cited Reference Count: 25},
	month = {Jan},
	pages = {44-50},
	type = {Article},
	abstract = {The core-electron binding energies of six isomers of C3H6O2 and four isomers of C3H5NO were calculated by a DFT/uGTS/scaled-pVTZ approach. An average absolute deviation from experiment of 0.15 eV was found for 14 C, N, and O Is energies. The results confirm the distinctive nature of the X-ray photoelectron spectra (XPS) of isomers and support the use of electron spectroscopy complemented by accurate theoretical predictions as a tool for chemical analysis. (C) 2000 John Wiley \& Sons, Inc.},
	keywords = {APPROXIMATION, ATOMS, core-electron binding energies, DFT, ISOMERS, MOLECULES, ZETA BASIS-SET},
	isbn = {0020-7608},
	url = {<Go to ISI>://000084046000004},
	author = {Chong, D. P. and Cavigliasso, G.}
}
@article {4502,
	title = {Accurate density-functional calculation of core-electron binding energies with a scaled polarized triple-zeta basis set. VI: Extension to boron-containing molecules},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {77},
	number = {1},
	year = {1999},
	note = {ISI Document Delivery No.: 185AQTimes Cited: 10Cited Reference Count: 25},
	month = {Jan},
	pages = {24-27},
	type = {Article},
	abstract = {Our procedure for calculating core-electron binding energies (CEBEs), based on the unrestricted generalized transition state model using B88/P86 functional, was extended to boron-containing molecules. Both unsealed (cc-pVTZ, cc-pVQZ, cc-pV5Z) and scaled (scaled-pVTZ and scaled-pVQZ) basis sets were used. The average absolute deviation from experiment for boron CEBEs with the scaled-pVTZ basis set was found to be 0.24 eV, compared to 0.23 eV for the much larger cc-pV5Z basis set.},
	keywords = {APPROXIMATION, ATOMS, BORON, core-electron binding energies, DFT, GAUSSIAN-BASIS SETS, ISOMERS},
	isbn = {0008-4042},
	url = {<Go to ISI>://000079646300004},
	author = {Cavigliasso, G. and Chong, D. P.}
}
@article {4212,
	title = {A water-soluble tetraethylsulfonate derivative of 2-methylresorcinarene as an additive for capillary electrophoresis},
	journal = {Analytical Chemistry},
	volume = {70},
	number = {5},
	year = {1998},
	note = {ISI Document Delivery No.: ZB216Times Cited: 12Cited Reference Count: 25},
	month = {Mar},
	pages = {907-912},
	type = {Article},
	abstract = {A water-soluble tetraethylsulfonate derivative of 2-methylresorcinarene (TESMR), an aromatic-based, bowl-shaped macrocycle, was used as an additive in capillary electrophoresis. Several phenol derivatives are used as analytes to demonstrate the effect of this highly charged additive, TESMR is observed to interact differently with a mixture of positional isomers and other types of phenol derivatives, A comparative study of separations with two charged additives, TESMR and sulfobutyl ether-beta-cyclodextrin (SBE-beta-CD), provided insight into the selectivity exhibited by these additives. The influence of buffer pH, ionic strength, and organic modifier content on separation and peak shape is investigated, Peak asymmetry caused by the use of highly charged additives at lower pH is minimized by the addition of small amounts of a polar aprotic organic solvent to the run buffer. The effects of mixing a charged additive with a neutral additive are also discussed.},
	keywords = {AROMATIC CAVITY, CHROMATOGRAPHY, ELECTROKINETIC, ETHER-BETA-CYCLODEXTRIN, ISOMERS, macrocycles, RESOLUTION, RESORCINOL CYCLIC TETRAMER, SEPARATION, ZONE ELECTROPHORESIS},
	isbn = {0003-2700},
	url = {<Go to ISI>://000072448400021},
	author = {Britr-McKibbin, P. and Chen, D. D. Y.}
}
@article {3751,
	title = {Rhenium complexes of P,P,P{\textquoteright},P{\textquoteright}-tetrakis(o-hydroxyphenyl)diphosphinoethane},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {74},
	number = {5},
	year = {1996},
	note = {ISI Document Delivery No.: UP791Times Cited: 6Cited Reference Count: 25},
	month = {May},
	pages = {722-729},
	type = {Article},
	abstract = {Preparation of the hydrochloride salt of a new potentially hexadentate ligand precursor P,P,P{\textquoteright},P{\textquoteright}-tetrakis(o-hydroxyphenyl)diphosphinoethane dihydrochloride (abbreviated H4P2O4 . 2HCl) is described. From H4P2O4 . 2HCl, neutral [Re2O2Cl2(PPh(3))(2)(mu-P2O4)] and dianionic [Re2O2Br4(mu-P2O4)](2-) dinuclear rhenium(V) complexes were synthesized. The complexes have been characterized by elemental analysis, infrared spectroscopy, mass spectrometry, and (HP)-H-1-P-31{H-1} NMR spectra. P-31{H-1} NMR revealed that only one isomer, presumably the anti, was present for [Re2O2Cl2(PPh(3))(2)(mu-P2O4)], and that two isomers, both anti and syn isomers, were observed for [Re2O2Br4(mu-P2O4)](2-). The coligands (PPh, for the former, Br- for the latter) of both complexes underwent ligand exchange with pyridine.},
	keywords = {CHEMISTRY, COORDINATION, CRYSTAL, DIMER, ISOMERS, NITRIDO COMPLEXES, P, P{\textquoteright}, P{\textquoteright}-tetrakis(o-hydroxyphenyl)diphosphinoethane, rhenium, technetium},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1996UP79100012},
	author = {Luo, H. Y. and Orvig, Chris}
}
@article {7005,
	title = {ORGANOMETALLIC NITROSYL CHEMISTRY .43. SYNTHESIS AND CHARACTERIZATION OF CHIRAL MOLYBDENUM AND TUNGSTEN NEUTRAL COMPLEXES CONTAINING ETA-2-BENZYL LIGANDS},
	journal = {Organometallics},
	volume = {10},
	number = {8},
	year = {1991},
	note = {ISI Document Delivery No.: GA275Times Cited: 44Cited Reference Count: 48},
	month = {Aug},
	pages = {2857-2870},
	type = {Article},
	abstract = {{Reaction of Cp{\textquoteright}M(NO)Cl2 (Cp{\textquoteright} = Cp (eta-5-C5H5) or Cp* (eta-5-C5Me5); M = Mo or W) with 2 equiv of p-XylMgCl (p-Xyl = p-MeC6H4CH2) affords the corresponding bis(p-xylyl) complexes in good yields. Subsequent treatment of the Cp{\textquoteright}M(NO)(CH2Ar)2 compounds (CH2Ar = CH2Ph or p-Xyl) with HCl produces the new isolable Cp{\textquoteright}M(NO)(CH2Ar)Cl species. These, in turn, undergo metathesis reactions with RMgCl or R2Mg(dioxane)2 reagents and convert to Cp{\textquoteright}M(NO)(CH2Ar)R (R = CH2SiMe3, CH2CMe3 (Npt), or C6H4CH3 (p-Tol)). All new complexes isolated during this work have been fully characterized by conventional spectroscopic methods. Single-crystal X-ray crystallographic analyses have been performed on two prototypal complexes, namely Cp*Mo(NO)(CH2Ph)Cl and Cp*Mo(NO)(CH2Ph)(CH2SiMe3). Crystal data for Cp*Mo(NO)(CH2Ph)Cl: a = 9.3451 (16) angstrom},
	keywords = {allyl, BARRIERS, BENZYL COMPLEXES, COMPLEXES, CRYSTAL-STRUCTURE, DYNAMICS, ETA-5-C5H5, ISOMERS, MECHANISM, MOLECULAR-STRUCTURE, OXIDE},
	isbn = {0276-7333},
	url = {<Go to ISI>://A1991GA27500061},
	author = {Dryden, N. H. and Legzdins,Peter and Trotter, J. and Yee, V. C.}
}
@article {7005,
	title = {ORGANOMETALLIC NITROSYL CHEMISTRY .43. SYNTHESIS AND CHARACTERIZATION OF CHIRAL MOLYBDENUM AND TUNGSTEN NEUTRAL COMPLEXES CONTAINING ETA-2-BENZYL LIGANDS},
	journal = {Organometallics},
	volume = {10},
	number = {8},
	year = {1991},
	note = {ISI Document Delivery No.: GA275Times Cited: 44Cited Reference Count: 48},
	month = {Aug},
	pages = {2857-2870},
	type = {Article},
	abstract = {{Reaction of Cp{\textquoteright}M(NO)Cl2 (Cp{\textquoteright} = Cp (eta-5-C5H5) or Cp* (eta-5-C5Me5); M = Mo or W) with 2 equiv of p-XylMgCl (p-Xyl = p-MeC6H4CH2) affords the corresponding bis(p-xylyl) complexes in good yields. Subsequent treatment of the Cp{\textquoteright}M(NO)(CH2Ar)2 compounds (CH2Ar = CH2Ph or p-Xyl) with HCl produces the new isolable Cp{\textquoteright}M(NO)(CH2Ar)Cl species. These, in turn, undergo metathesis reactions with RMgCl or R2Mg(dioxane)2 reagents and convert to Cp{\textquoteright}M(NO)(CH2Ar)R (R = CH2SiMe3, CH2CMe3 (Npt), or C6H4CH3 (p-Tol)). All new complexes isolated during this work have been fully characterized by conventional spectroscopic methods. Single-crystal X-ray crystallographic analyses have been performed on two prototypal complexes, namely Cp*Mo(NO)(CH2Ph)Cl and Cp*Mo(NO)(CH2Ph)(CH2SiMe3). Crystal data for Cp*Mo(NO)(CH2Ph)Cl: a = 9.3451 (16) angstrom},
	keywords = {allyl, BARRIERS, BENZYL COMPLEXES, COMPLEXES, CRYSTAL-STRUCTURE, DYNAMICS, ETA-5-C5H5, ISOMERS, MECHANISM, MOLECULAR-STRUCTURE, OXIDE},
	isbn = {0276-7333},
	url = {<Go to ISI>://A1991GA27500061},
	author = {Dryden, N. H. and Legzdins,Peter and Trotter, J. and Yee, V. C.}
}
