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Nonempirical calculations of NMR indirect spin–spin coupling constants. Part 15: pyrrolylpyridines

✍ Scribed by Yury Yu. Rusakov; Leonid B. Krivdin; Elena Yu. Schmidt; Albina I. Mikhaleva; Boris A. Trofimov

Publisher
John Wiley and Sons
Year
2006
Tongue
English
Weight
249 KB
Volume
44
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

Conformational study of 2‐(2‐pyrrolyl)pyridine and 2,6‐di(2‐pyrrolyl)pyridine was performed on the basis of the experimental measurements and high‐level ab initio calculations of the one‐bond ^13^C–^13^C, ^13^C–^1^H and ^15^N–^1^H spin–spin coupling constants showing marked stereochemical behavior upon the internal rotation around the pyrrole–pyridine interheterocyclic bonds. Both compounds were established to adopt predominant s‐cis conformations with no noticeable out‐of‐plane deviations. Copyright © 2006 John Wiley & Sons, Ltd.

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