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Isomers of SiCl 3 Li
Author(s) -
Wu Tao,
Chen XianYang,
Peng JianBo,
Shen ChangSheng,
Ju GuanZhi,
Ju Quan
Publication year - 2000
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 - 10.1002/1097-461x(2000)79:1<17::aid-qua3>3.0.co;2-b
Subject(s) - chemistry , computational chemistry , ab initio , chemical shift , chemical stability , nuclear magnetic resonance , physics , organic chemistry
An ab initio study on the title compound was performed in this work. The structures at MP2(FULL)/6‐311G* level of theory and their energies at the CCSD(T)/6‐311G* level of theory were provided. Their vibrational frequencies and 29 Si nuclear magnetic resonance (NMR) chemical shift had been carried out too. The thermodynamic data were calculated in order to help judge the relative stability of the isomers of SiCl 3 Li at experimental temperatures. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 79: 17–24, 2000