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Structural trends of 77 Se 1 H spin–spin coupling constants and conformational behavior of 2‐substituted selenophenes
Author(s) -
Rusakov Yury Yu.,
Krivdin Leonid B.,
Sauer Stephan P. A.,
Levanova Ekaterina P.,
Levkovskaya Galina G.
Publication year - 2010
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2537
Subject(s) - chemistry , coupling constant , spin (aerodynamics) , coupling (piping) , crystallography , computational chemistry , thermodynamics , physics , quantum mechanics , mechanical engineering , engineering
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. Copyright © 2009 John Wiley & Sons, Ltd.