title: Structural trends of 77Se-1H spin-spin coupling constants and conformational behavior of 2-substituted selenophenes.
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.
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: Stephan P A
authors.initials: SP
authors.lastname: Sauer
authors.forename: Ekaterina P
authors.initials: EP
authors.lastname: Levanova
authors.forename: Galina G
authors.initials: GG
authors.lastname: Levkovskaya