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