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Stereochemical behavior of 77 Se‐ 1 H spin‐spin coupling constants in pyrazolyl‐1,3‐diselenanes and 1,2‐diselenolane
Author(s) -
Rusakov Yury Yu.,
Krivdin Leonid B.,
Papernaya Lyubov K.,
Shatrova Alexandra A.
Publication year - 2012
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.2863
Subject(s) - geminal , chemistry , vicinal , coupling constant , dihedral angle , spin (aerodynamics) , computational chemistry , coupling (piping) , crystallography , stereochemistry , thermodynamics , molecule , organic chemistry , quantum mechanics , physics , hydrogen bond , mechanical engineering , engineering
Conformational study of five derivatives of 2‐(pyrazol‐4‐yl)‐1,3‐diselenane together with related 1,2‐diselenolane in respect to the stereochemical trends of geminal and vicinal 77 Se‐ 1 H spin‐spin coupling constants has been carried out by means of high‐level theoretical calculations in combination with experiment. The marked dihedral angle dependences for both types of couplings accounted for the lone pair effect in the case of geminal coupling constants and the Karplus‐type relationship for vicinal couplings have been established, which is of major importance for the stereochemical analysis of saturated selenium containing heterocycles. Copyright © 2012 John Wiley & Sons, Ltd.