Structural trends of 77Se-1H spin-spin coupling constants and conformational behavior of 2-substituted selenophenes

Yury Yu Rusakov; Leonid B Krivdin; Stephan P A Sauer; Ekaterina P Levanova; Galina G Levkovskaya

doi:10.1002/mrc.2537

Structural trends of 77Se-1H spin-spin coupling constants and conformational behavior of 2-substituted selenophenes

Magn Reson Chem. 2010 Jan;48(1):44-52. doi: 10.1002/mrc.2537.

Authors

Yury Yu Rusakov¹, Leonid B Krivdin, Stephan P A Sauer, Ekaterina P Levanova, Galina G Levkovskaya

Affiliation

¹ A. E. Favorsky Irkutsk Institute of Chemistry, Siberian Branch of the Russian Academy of Sciences, Favorsky St. 1, 664033 Irkutsk, Russia.

PMID: 19877126
DOI: 10.1002/mrc.2537

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.