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Nonempirical calculations of NMR indirect spin–spin coupling constants
Author(s) -
Krivdin Leonid B.,
Larina Lyudmila I.,
Chernyshev Kirill A.,
Rulev Alexander Yu.
Publication year - 2006
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.1748
Subject(s) - chemistry , coupling constant , lone pair , spin (aerodynamics) , ab initio , computational chemistry , coupling (piping) , nitrogen , ab initio quantum chemistry methods , carbon fibers , crystallography , organic chemistry , thermodynamics , molecule , quantum mechanics , physics , mechanical engineering , engineering , materials science , composite number , composite material
Configurational assignment of seven azomethines obtained from the α‐functionally substituted and nonsubstituted α,β‐unsaturated aldehydes has been performed on the basis of experimental measurements and the high‐level ab initio calculations of their 1 J (C,C) and 1 J (C,H), involving the α‐imino carbon that demonstrated the marked stereochemical dependence of both coupling constants upon the orientation of the nitrogen lone pair in the diverse isomers of the title azomethines. Copyright © 2005 John Wiley & Sons, Ltd.