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Structural trends of 77Se1H spin–spin coupling constants and conformational behavior of 2-substituted selenophenes

✍ Scribed by Yury Yu. Rusakov; Leonid B. Krivdin; Stephan P. A. Sauer; Ekaterina P. Levanova; Galina G. Levkovskaya

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
218 KB
Volume
48
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

Experimental measurements and second‐order polarization propagator approach (SOPPA) calculations of ^77^Se^1^H spin–spin coupling constants together with theoretical energy‐based conformational analysis in the series of 2‐substituted selenophenes have been carried out. A new basis set optimized for the calculation of ^77^Se^1^H spin–spin coupling constants has been introduced by extending the aug‐cc‐pVTZ‐J basis for selenium. Most of the spin–spin coupling constants under study, especially vicinal ^77^Se^1^H couplings, demonstrated a remarkable stereochemical behavior with respect to the internal rotation of the substituent in the 2‐position of the selenophene ring, which is of major importance in the stereochemical studies of the related organoselenium compounds. Copyright © 2009 John Wiley & Sons, Ltd.

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