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- Title
A Dynamic Study of the Stereoisomerization of Pentaphenylethane by Molecular Mechanics Methods.
- Authors
Bernardinelli, Gerald; Gerdil, Raymond
- Abstract
Two conformations, 1 and 2, of pentaphenylethane are compared. The ground state conformation 2 results from an earlier computational work by force fields procedures [1], whereas 1 has been more recently observed in the crystalline state by X-ray diffraction methods. The strain energy of 1 minimizes very close to the value computed for 2. These conformations belong to two distinct minima of the potential energy surface and are at the most separated by a barrier of about 7 kcal/mol. The pathway converting 1 into its enantiomer is shown to run over a barrier of only 1.5 kcal/mol.
- Publication
Helvetica Chimica Acta, 1981, Vol 64, Issue 5, p1372
- ISSN
0018-019X
- Publication type
Article
- DOI
10.1002/hlca.19810640513