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Conformational analysis by combined ab initio and molecular mechanics procedures: ab initio calculations of some ditertiarybutyl-cyclohexanes

✍ Scribed by M. Askari; D.L. Merrifield; Lothar Schäfer

Publisher
Elsevier Science
Year
1976
Tongue
French
Weight
125 KB
Volume
17
Category
Article
ISSN
0040-4039

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✦ Synopsis

The most successful computational approach to the conformational analysis of medium-sized molecules with 30-40 atoms or more is presently based on molecular mechanics and empirical force fields. Because of their empirical nature, these procedures can at times lead to rather inconclusive results. In the case of cis-1,4-di-t-but-cyclohexane (I), e.g.[l]. a chair or a boat were found as the ground state of the molecule (Table ) depending on whether the force field of JTB

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