Premium
On the gearing of methyl groups in hexamethylbenzene
Author(s) -
Iroff Linda D.
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010110
Subject(s) - hexamethylbenzene , conrotatory and disrotatory , chemistry , computational chemistry , benzene , ring (chemistry) , methyl group , field (mathematics) , force field (fiction) , durene , thermodynamics , chemical physics , group (periodic table) , physics , quantum mechanics , organic chemistry , mathematics , pure mathematics , catalysis
Abstract Empirical 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 values.