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Updated: Apr 24, 2026

Experimental Methods for Spin- and Angle-Resolved Photoemission Spectroscopy Combined with Polarization-Variable Laser
Published on: June 28, 2018
Stereochemical behavior of geminal and vicinal 77Se-13C spin-spin coupling constants studied at the SOPPA(CC2) level
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.
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