Nonempirical calculations of NMR indirect spin-spin coupling constants. Part 15: pyrrolylpyridines |
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| Authors: | Rusakov Yury Yu Krivdin Leonid B Schmidt Elena Yu Mikhaleva Albina I Trofimov Boris A |
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| Affiliation: | A.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia. |
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| 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 13C-13C, 13C-1H and 15N-1H 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. |
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| Keywords: | NMR 13C NMR spin–spin coupling constant lone pair effect SOPPA conformational analysis pyrrolylpyridines |
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