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Generalized relationship for calculation of nuclear spin—spin coupling constants between directly bonded carbon and hydrogen atoms
Author(s) -
Zhan ChangGuo,
Hu ZhenMin
Publication year - 1994
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.1260320806
Subject(s) - chemistry , coupling constant , atomic orbital , coupling (piping) , spin (aerodynamics) , molecule , hydrogen , computational chemistry , hydrogen bond , atomic physics , molecular physics , quantum mechanics , thermodynamics , electron , organic chemistry , physics , mechanical engineering , engineering
A generalized relationship to describe bond coupling constants is introduced. This expression includes the contributions for hybrid orbitals and the net atomic charges. The resulting expression provides an excellent description of directly bonded CH coupling constants. This equation is suitable both for hydrocarbons and for molecules with I + and I − substituents.