✦ LIBER ✦

A Dynamic Study of the Stereoisomerization of Pentaphenylethane by Molecular Mechanics Methods

✍ Scribed by Gerald Bernardinelli; Raymond Gerdil

Publisher: John Wiley and Sons
Year: 1981
Tongue: German
Weight: 476 KB
Volume: 64
Category: Article
ISSN: 0018-019X
DOI: 10.1002/hlca.19810640513

No coin nor oath required. For personal study only.

✦ Synopsis

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.

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