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Calculation of gauche coupling constants from substituent electronegativities
Author(s) -
Forrest T. P.
Publication year - 1974
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270060611
Subject(s) - electronegativity , substituent , cyclohexanes , coupling constant , chemistry , distortion (music) , coupling (piping) , computational chemistry , crystallography , stereochemistry , physics , materials science , quantum mechanics , organic chemistry , amplifier , optoelectronics , cmos , metallurgy
The calculation of gauche coupling constants from substituent electronegativities by a method which takes into account the orientation of the substituents is described. This correlation has been derived from the coupling constants of disubstituted ethanes and has been applied to the calculation of coupling constants in cyclohexanes and 6‐membered heterocycles. The detection of angular distortion in 6‐membered rings from the difference between calculated and observed coupling constants is also described.