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Some self-consistent perturbation calculations of 15N13C coupling constants

✍ Scribed by Tun Khin; G. A. Webb

Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
393 KB
Volume
11
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

Self‐consistent perturbation calculations within the INDO framework are reported for 63 ^15^N^13^C coupling constants. Examples are presented for which each of the contact, orbital and dipolar terms provides the dominant contribution to the observed coupling constant. In general, good agreement with the experimental data is obtained when the integral products S~N~^2^(O)S~C~^2^(O) and 〈r^−3^〉~N~〈r^−3^〉~C~ take the values 14.480 au^−6^ and 2.446 au^−6^ for ^1^J(^15^N^13^C), and the corresponding values of 10.444 au^−6^ and 17.664 au^−6^ for ^1^J(^15^N^13^C). All 19 of the ^1^J(^15^N^13^C) couplings considered are predicted to have a negative sign.

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