Nonempirical calculations of NMR indirect spin-spin coupling constants. Part 15: pyrrolylpyridines.
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.
Rusakov
Yury Yu
YY
A.E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia.
Krivdin
Leonid B
LB
Schmidt
Elena Yu
EY
Mikhaleva
Albina I
AI
Trofimov
Boris A
BA