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Titolo:
Electron affinity of XnGe(OMe)(3-n) radicals (X = H, F; n=0-2) and the Ge-H bond dissociation energy
Autore:
Morgon, NH; Riveros, JM;
Indirizzi:
Univ Sao Paulo, Inst Chem, BR-05513970 Sao Paulo, Brazil Univ Sao Paulo Sao Paulo Brazil BR-05513970 BC05513970 Sao Paulo, Brazil Univ Estadual Campinas, UNICAMP, Inst Chem, BR-13083970 Campinas, SP, Brazil Univ Estadual Campinas Campinas SP Brazil BR-13083970 BCpinas, SP, Brazil
Titolo Testata:
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
fascicolo: 1-3, volume: 210, anno: 2001,
pagine: 173 - 180
SICI:
1387-3806(20011001)210:1-3<173:EAOXR(>2.0.ZU;2-B
Fonte:
ISI
Lingua:
ENG
Soggetto:
GAS-PHASE ACIDITIES; ION-CYCLOTRON-RESONANCE; PHOTOELECTRON-SPECTROSCOPY; CLUSTER ANIONS; THERMOCHEMICAL PROPERTIES; GERMANIUM CLUSTERS; BASIS-SET; HEATS; SI; CL;
Keywords:
germyl anion; electron affinity; Ge-H bond energies; gas-phase acidities;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
61
Recensione:
Indirizzi per estratti:
Indirizzo: Riveros, JM Univ Sao Paulo, Inst Chem, Caixa Postal 26077, BR-05513970 SaoPaulo, Brazil Univ Sao Paulo Caixa Postal 26077 Sao Paulo Brazil BR-05513970 BC
Citazione:
N.H. Morgon e J.M. Riveros, "Electron affinity of XnGe(OMe)(3-n) radicals (X = H, F; n=0-2) and the Ge-H bond dissociation energy", INT J MASS, 210(1-3), 2001, pp. 173-180

Abstract

The recent observation of a number of gas-phase germyl anions of the type XnGe(OMe)(3-n)(-) (X = H, F; n = 0-2), suggests that these species are verystable and relatively unreactive in ion/molecule reactions. We report the electron affinity of the corresponding XnGe(OME)(3-n) radicals calculated at the QCISD(T) level using basis sets developed by the generator coordinatemethod and adapted to effective core potentials. These calculations show the electron affinity increasing in the order GeH3 (1.55 eV) < H2GeOMe (1.75eV) < HGe(OMe)(2) (1.95 eV) < Ge(OMe)(3) (2.32 eV) < FGe(OMe)(2) (2.67 eV)< F2GeOMe (3.12 eV), and are estimated to be within 0.10-0.15 eV (for the radicals at the upper end) of the true adiabatic values. Ge-H bond energieshave also been calculated for some of the simpler systems and the 81.1 kcal mol(-1) BDE0 K calculated for H3Ge-H is in very good agreement with the recommended experimental value of 82 +/- 2 kcal mol(-1). (C) 2001 Elsevier Science B.V.

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Documento generato il 06/04/20 alle ore 01:14:17