Premium
Ab initio study of lithochlorosilylenoid H 2 SiLiCl
Author(s) -
Feng ShengYu,
Ju GuanZhi,
Deng CongHao
Publication year - 1991
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.19910090504
Subject(s) - chemistry , isomerization , tetrahedron , dipole , ring (chemistry) , ab initio , molecular orbital , atomic orbital , transition state , computational chemistry , crystallography , molecular physics , molecule , quantum mechanics , physics , biochemistry , organic chemistry , electron , catalysis
Abstract The structures of lithochlorosilylenoid H 2 SiLiCl have been studied by RHF/STO‐3G gradient method. Four equilibrium states and three isomerization transition states are located. The calculation shows that the structure with three‐membered ring is the most stable one and the stability of the equilibrium structures is in the order of three‐membered ring > p ‐complex>σ‐complex>tetrahedron. The dipole moments, Mülliken populations, frontier molecular orbitals and peculiarities of various structures are also given and analyzed.