@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 {3321,
	title = {ROUTES TO DICATIONIC RUTHENIUM(II) NITRILE COMPLEXES CONTAINING CHELATING DIPHOSPHINE LIGANDS - X-RAY ANALYSES OF RU(DPPB)(MECN)(4)(2+)2PF(6)- (DPPB=PH(2)P(CH2)(4)PPH(2)) AND TRANS-RUCL2(MECN)(4)},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {73},
	number = {7},
	year = {1995},
	note = {ISI Document Delivery No.: RT503Times Cited: 13Cited Reference Count: 27},
	month = {Jul},
	pages = {1084-1091},
	type = {Article},
	abstract = {{Routes to the Ru(PP)(RCN)(4)(2+)2PF(6)(-) complexes (PP = Ph(2)P(CH2)(4)PPh(2), dppb; R = Me, Ph) from the Ru(II) precursors Ru2Cl4(PP)(2) and RuCl2(PP)(PPh(3)) have been established. The X-ray crystal structure of the dppb-MeCN derivative (3) is described, and the steric effect of the diphosphine ligand is examined by comparison with the crystal structure of trans-RuCl2(MeCN)(4) (5), which is also presented. Crystals of 3 are triclinic},
	keywords = {ACETONITRILE, CRYSTAL, DIPHOSPHINE LIGANDS, EXCHANGE, HYDROGENATION, KINETICS, NITRILES, ruthenium},
	isbn = {0008-4042},
	url = {<Go to ISI>://A1995RT50300023},
	author = {Fogg, D. E. and Rettig, S. J. and James, Brian R.}
}
@article {7214,
	title = {NEW SYNTHETIC METHODOLOGY LEADING TO 16-ELECTRON ASYMMETRIC COMPLEXES OF TUNGSTEN - CP(STAR)-W(NO)(CH2SIME3)R (R = ALKYL OR ARYL)},
	journal = {Organometallics},
	volume = {11},
	number = {1},
	year = {1992},
	note = {ISI Document Delivery No.: GZ040Times Cited: 23Cited Reference Count: 9},
	month = {Jan},
	pages = {6-8},
	type = {Note},
	abstract = {{An unprecedented three-step synthetic route leading from Cp*W(NO)(CH2SiMe3)2 [Cp* = (eta(5)C5Me5)] to the asymmetric species Cp*W(NO)(CH2SiMe3)R (R = alkyl or aryl), is described. The three steps are (1) exposure of Cp*W(NO)(CH2SiMe3)2 to H2 (1 atm) in acetonitrile to afford Cp*W(NO)(CH2SiMe3)(N = C(H)CH3) (1), probably via hydrotungstation of CH3CN by the initially formed hydrido complex, Cp*W(NO)(CH2SiMe3)H, (2) treatment of 1 with 2 equiv of HCI in Et2O to form Cp*W(NO)(CH2SiMe3)CI (2), and (3) metathesis reactions of 2 with organomagnesium reagents, R2Mg, to produce the mixed alkyl and alkyl-aryl complexes, Cp*W(NO)(CH2SiMe3)R (3a},
	keywords = {HYDRIDE COMPLEX, NITRILES},
	isbn = {0276-7333},
	url = {<Go to ISI>://A1992GZ04000004},
	author = {Debad, J. D. and Legzdins,Peter and Batchelor, R. J. and Einstein, F. W. B.}
}
