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Titolo:
Theoretical study of the Si-H group as potential hydrogen bond donor
Autore:
Alkorta, I; Rozas, I; Elguero, J;
Indirizzi:
CSIC, Inst Quim Med, E-28006 Madrid, Spain CSIC Madrid Spain E-28006CSIC, Inst Quim Med, E-28006 Madrid, Spain
Titolo Testata:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
fascicolo: 1, volume: 86, anno: 2002,
pagine: 122 - 129
SICI:
0020-7608(20020105)86:1<122:TSOTSG>2.0.ZU;2-W
Fonte:
ISI
Lingua:
ENG
Soggetto:
SILICON-CONTAINING MOLECULES; NEUTRON-DIFFRACTION DATA; ELECTRON-DENSITY; TRIPLE BONDS; AB-INITIO; UNSATURATED SILYLENE; ROTATIONAL SPECTRUM; COMPLEXES; SI2H2; ACCEPTORS;
Keywords:
hydrogen bonds; Si-H group; triple-bonded silicon derivatives; ab initio calculations;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
69
Recensione:
Indirizzi per estratti:
Indirizzo: Alkorta, I CSIC, Inst Quim Med, Juan Cierva 3, E-28006 Madrid, Spain CSIC Juan Cierva 3 Madrid Spain E-28006 E-28006 Madrid, Spain
Citazione:
I. Alkorta et al., "Theoretical study of the Si-H group as potential hydrogen bond donor", INT J QUANT, 86(1), 2002, pp. 122-129

Abstract

The ability of the Si-H group as hydrogen bond (HB) donor has been studiedtheoretically. Most of the selected molecules include the Si-H group in a polar environment that could produce an electron deficiency on the hydrogenatom. In addition, analogous derivatives where the silicon atom has been replaced by a carbon atom have been considered. In all cases, ammonia has been used as HB acceptor. The calculations have been carried out at the MP2/6-311++G** computational level. The electron density of the complexes has been characterized within the atoms in molecules (AIM) framework. A search inthe Cambridge Structural Database (CSD) has been carried out to verify theexistence of this kind of interactions in solid phase. The results of the theoretical study on these HB complexes between ammonia and the silicon derivatives provides long HB distances (2.4 to 3.2 Angstrom) and small interaction energies (-2.4 to -0.2 kcal/mol). In all cases, the HBs of the corresponding carbon analogs show shorter interaction distances corresponding to stronger complexes. The CSD search provides a small number of short interactions between Si and other heavy atoms in agreement with the small stabilizing energy of the Si-H...N HB and the lack of SiH bond in polar environment within the database. (C) 2002 John Wiley & Sons, Inc.

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Documento generato il 28/11/20 alle ore 23:52:25