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MBOHO calculations of carbon‐nitrogen nuclear spin‐spin coupling constants
Author(s) -
Hu ZhenMin,
Zhan ChangGuo
Publication year - 1995
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.1260330404
Subject(s) - cndo/2 , chemistry , coupling constant , spin (aerodynamics) , coupling (piping) , nitrogen , carbon fibers , atomic physics , computational chemistry , molecular physics , thermodynamics , molecule , quantum mechanics , physics , composite number , organic chemistry , materials science , composite material , mechanical engineering , engineering
The novel generalized correlation of the nuclear spin‐spin coupling constants with the atomic hybrids and net charges was employed to give two new relationships for calculating the carbon‐nitrogen coupling constants by use of the maximum bond order hybrid orbital (MBOHO) procedure together with the simple CNDO/2 calculation. The calculated coupling constants of carbon‐nitrogen single and triple bonds are all in good agreement with the experimental data, which shows that the new relationships obtained are satisfactory for calculation of carbonnitrogen coupling constants.