Barriers to CC rotation in molecules with CC and CN conjugated bonds: a molecular orbital study

Document Type

Article

Publication Date

5-15-1992

Abstract

The barriers to CC rotation in two systems, (E)-acrolein oxime and (E)-vinylimine, with CC and CN bonds in conjugation are determined using high level ab initio molecular orbital theory. 6-31G*//6-31G* and MP2/6-31G*//MP2 optimizations indicate that the CCCN torsional barriers in both molecules are generally comparable in energy to the CCCO torsional barrier in acrolein. However, the torsional barrier in (E)-acrolein oxime exhibits an almost flat conformational energy region between 0° and 30°. This latter result is not affected by changes in the CNOH angle or methyl substitution at the aldoxime or vinyl carbon. © 1992.

Identifier

33644751486 (Scopus)

Publication Title

Chemical Physics Letters

External Full Text Location

https://doi.org/10.1016/0009-2614(92)85500-A

ISSN

00092614

First Page

469

Last Page

471

Issue

5-6

Volume

192

Grant

BNS-8909150

Fund Ref

National Science Foundation

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