@article{406ec4f0a75a11debc73000ea68e967b,
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 77Se-1H 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 77Se-1H 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 77Se-1H 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 therelated organoselenium compounds.",
author = "Rusakov, {Yury Yu.} and Krivdin, {Leonid B.} and Sauer, {Stephan P. A.} and Levanova, {Ekaterina P.} and Levkovskaya, {Galina G.}",
year = "2010",
month = jan,
doi = "10.1002/mrc.2537",
language = "English",
volume = "48",
pages = "44--52",
journal = "Magnetic Resonance in Chemistry",
issn = "0749-1581",
publisher = "JohnWiley & Sons Ltd",
number = "1",
}