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Some INDO perturbation calculations of nJ(NC) values

✍ Scribed by Tun Khin; G. A. Webb

Publisher
John Wiley and Sons
Year
1977
Tongue
English
Weight
351 KB
Volume
10
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

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.

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