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Study of molecular structures for arylidene derivatives of 3R-methylcyclohexanone by 1H NMR and molecular simulation

✍ Scribed by Nikolay S. Pivnenko; Alexander I. Krivoshey; Lidiya A. Kutulya

Book ID: 102525882
Publisher: John Wiley and Sons
Year: 2003
Tongue: English
Weight: 202 KB
Volume: 41
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1199

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✦ Synopsis

Abstract

Conformational states of the cyclohexanone ring were established for 3__R__‐methyl‐6‐(4‐phenylbenzylidene)cyclohexanone and several 2,6‐bis(4‐X‐benzylidene)‐3__R__‐methylcyclohexanones (X = Br, OCOCH~3~ and C~6~H~5~) by ^1^H NMR spectroscopy combined with molecular simulation using the semi‐empirical methods AM1 and PM3. The first compound studied contains only one arylidene group, and exists predominantly in a chair conformation of the cyclohexanone ring with an equatorial orientation of the methyl substituent in C~6~D~6~ and CDCl~3~ solutions at room temperature (22–23 °C). In contrast, the 2,6‐bis(arylidene) derivatives of 3__R__‐methylcyclohexanone preferentially adopt conformations with an axially oriented methyl group. The extent of twisting of enone fragments was also characterized for the compounds studied based on simulation results and comparison of chemical shifts for the arylidene protons of appropriate model compounds. Copyright © 2003 John Wiley & Sons, Ltd.

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