On the gearing of methyl groups in hexamethylbenzene
作者:
Linda D. Iroff,
期刊:
Journal of Computational Chemistry
(WILEY Available online 1980)
卷期:
Volume 1,
issue 1
页码: 76-80
ISSN:0192-8651
年代: 1980
DOI:10.1002/jcc.540010110
出版商: John Wiley&Sons, Inc.
数据来源: WILEY
摘要:
AbstractEmpirical force field calculations were performed on hexamethylbenzene to elucidate the internal motions of the methyl groups. When the benzene ring is constrained to be planar (as in solid‐phase studies), the methyl groups undergo a geared, disrotatory motion. When this constraint is relaxed, results are force field dependent. Calculated barriers are in good agreement with experimentally determined value
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