ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
An ab initio LCAO-MO-SCF calculation was made on the proton affinity (PA) of methylsilane (CH3SiH3) by using STO-3G, MIDI-1, and MIDI-1* basis sets. Three types of protonated methylsilane are taken into account, and their geometrical parameters are optimized. The calculated PA of CH3SiH3 is 160.5 kcal/mol, which exceeds that of SiH4 by 11.5 kcal/mol. The protonated species (I) which refers to Si - C bond protonation is shown to be most favorable, and to be a weak σ-complex between CH4 and SiH+3. Other two species are also σ-complexes between H2 molecule and SiH3CH+2 or CH3SiH+2, and similar to CH+5, SiH+5, GeH+5, and C2H+7.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290548
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