Premium
Some self‐consistent perturbation calculations of 15 N 13 C coupling constants
Author(s) -
Khin Tun,
Webb G. A.
Publication year - 1978
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.1270111003
Subject(s) - coupling constant , physics , atomic physics , perturbation (astronomy) , dipole , perturbation theory (quantum mechanics) , self consistent , quantum mechanics , quantum electrodynamics
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.