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The proton affinity and the structure of protonated species of methylsilane
Author(s) -
KohdaSudoh S.,
Katagiri S.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560290548
Subject(s) - protonation , chemistry , proton affinity , computational chemistry , ab initio , molecule , proton , organic chemistry , ion , physics , quantum mechanics
An ab initio LCAO‐MO‐SCF calculation was made on the proton affinity ( PA ) of methylsilane (CH 3 SiH 3 ) 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 CH 3 SiH 3 is 160.5 kcal/mol, which exceeds that of SiH 4 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 CH 4 and SiH + 3 . Other two species are also σ‐complexes between H 2 molecule and SiH 3 CH + 2or CH 3 SiH + 2 , and similar to CH + 5 , SiH + 5 , GeH + 5 , and C 2 H + 7 .