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Analysis of unusual 13 C 77 Se couplings in the 13 C NMR spectra of selenoimidates
Author(s) -
Contreras R. H.,
de Azúa M. C. Ruíz,
Giribet C. G.
Publication year - 1986
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.1260240809
Subject(s) - chemistry , fermi contact interaction , steric effects , coupling constant , spectral line , coupling (piping) , nmr spectra database , spin (aerodynamics) , j coupling , electron , crystallography , nuclear magnetic resonance spectroscopy , atomic physics , stereochemistry , physics , nuclear physics , quantum mechanics , mechanical engineering , engineering , thermodynamics
The difference between cis and trans 13 C 77 Se couplings reported recently for selenoimidates is analyzed using the IPPP‐INDO method, which allows a study of the stereochemical behaviour of differently transmitted components of electron‐mediated spin‐spin coupling constants. It is concluded that a large through‐space transmission of the Fermi contact term takes place for the cis 13 C 77 Se coupling via an Se‐electron‐pair…HC bond coupling pathway. The influence of the steric compression of the Se‐electron pairs on the one‐bond 13 C 77 Se couplings is also discussed.