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Empirical force field calculations. 20. Routes in the inversion of cis-transoid-cis- and of cis-cisoid-cis-perhydroanthracene

✍ Scribed by Vanhee, Paul; Van de Graaf, Bastiaan; Tavernier, Dirk; Baas, Jan M. A.

Book ID
126334377
Publisher
American Chemical Society
Year
1983
Tongue
English
Weight
617 KB
Volume
48
Category
Article
ISSN
0022-3263

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Empirical force field calculations VIII
Empirical force field calculations VIII The interconversion of all-cis-1,2,3,4,5,6-hexamethylcyclohexane
✍ B. van de Graaf; J. M. A. Baas; H. A. Widya πŸ“‚ Article πŸ“… 2010 πŸ› Elsevier Science 🌐 English βš– 257 KB

## Abstract The calculation of the enthalpy of activation for the interconversion of the equi‐energetic chair conformers of all‐__cis__‐1,2,3,4,5,6‐hexamethylcyclohexane (**1**), using five empirical force fields, gives rather poor results. A sizable negative entropy of activation, indicated by the