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Ab initio torsional potentials in silole dimers
Author(s) -
Yamaguchi Yoichi,
Yamabe Tokio
Publication year - 1996
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/(sici)1097-461x(1996)57:1<73::aid-qua8>3.0.co;2-w
Subject(s) - ab initio , internal rotation , chemistry , computational chemistry , rotation (mathematics) , ground state , molecular orbital , perpendicular , ab initio quantum chemistry methods , molecular physics , molecule , atomic physics , physics , organic chemistry , geometry , mechanical engineering , mathematics , engineering
The potential barriers for the internal rotation of silole dimers are studied theoretically using the ab initio molecular orbital method at the RHF/6‐31G** level of calculations. In 2,2′‐bisilole, it is found that the anti ‐conformation is the most stable structure in the ground state and that the potential barrier height for rotation over the perpendicular conformation is 3.3 kcal/mol. © 1996 John Wiley & Sons, Inc.