title: Stereochemical behavior of geminal and vicinal 77Se-13C spin-spin coupling constants studied at the SOPPA(CC2) level taking into account relativistic corrections.
abstract: A systematic theoretical study of geminal and vicinal (77)Se-(13)C spin-spin coupling constants in the series of the open-chain selenides and selenium-containing heterocycles revealed that relativistic effects play an essential role in the selenium-carbon coupling mechanism, especially when the coupling pathway includes a triple bond, contributing to about 10-15% of their total values and noticeably improving the agreement of the calculated couplings with experiment. Both geminal and vicinal (77)Se-(13)C spin-spin coupling constants show marked stereochemical behavior as documented by their calculated dihedral angle dependence that could be used as a practical guide in stereochemical studies of organoselenium compounds.
authors.forename: Yury Yu
authors.initials: YY
authors.lastname: Rusakov
authors.forename: Leonid B
authors.initials: LB
authors.lastname: Krivdin
keywords: 77Se NMR; 77Se-13C spin-spin coupling constants; SOPPA(CC2); open-chain selenides; relativistic effects; selenium-containing heterocycles