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Some INDO perturbation calculations of n J (NC) values
Author(s) -
Khin Tun,
Webb G. A.
Publication year - 1977
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.1270100140
Subject(s) - chemistry , perturbation (astronomy) , nitrogen , pyridine , computational chemistry , crystallography , physics , atomic physics , medicinal chemistry , organic chemistry , quantum mechanics
Standard INDO parameters are used in ‘sum‐over‐states’ perturbation calculations of n J (NC) in a variety of molecular environments. Good agreement with the experimental data is, in general, obtained when the integral products S N 2 (o) S C 2 (o) and 〈 r −3 〉 N 〈 r −3 〉 C assume the values of 35.167 a.u. −3 and 4.980 a.u. −3 , respectively. For ‘pyridine‐type’ nitrogen atoms the major contribution to n J (NC) usually arises from the orbital term whereas the contact term dominates the values of n J (NC) for ‘pyrrole‐type’ and amino nitrogen atoms.