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Divinyl selenide: conformational study and stereochemical behavior of its 77Se1H spin–spin coupling constants

✍ Scribed by Yury Yu. Rusakov; Leonid B. Krivdin; Natalia V. Istomina; Vladimir A. Potapov; Svetlana V. Amosova

Publisher
John Wiley and Sons
Year
2008
Tongue
English
Weight
353 KB
Volume
46
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

Theoretical energy‐based conformational analysis of divinyl selenide performed at the MP2/6‐311G** level is substantiated by the second‐order polarization propagator approach (SOPPA) calculations and experimental measurements of its ^77^Se^1^H spin–spin coupling constants, demonstrating marked stereochemical behavior in respect of the internal rotation of both vinyl groups around the SeC bonds. Based on these data, divinyl selenide is shown to exist in an equilibrium mixture of three nonplanar conformers: one the preferred syn‐s‐cis‐s‐trans and two minor anti‐s‐trans‐s‐trans and syn‐s‐trans‐s‐trans forms. Copyright © 2008 John Wiley & Sons, Ltd.

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