Premium
Some INDO calculations of fluorine‐nitrogen spin–spin coupling constants
Author(s) -
Khin Tun,
Duangthai S.,
Webb G. A.
Publication year - 1980
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.1270130403
Subject(s) - parameterized complexity , coupling constant , fluorine , perturbation (astronomy) , nitrogen , perturbation theory (quantum mechanics) , physics , spin (aerodynamics) , chemistry , atomic physics , mathematics , quantum mechanics , thermodynamics , combinatorics , organic chemistry
INDO parameterized calculations of n J ( 19 F 15 N) are reported where n =1, 2, 3, 4 and 5. The calculations are performed within the sum‐over‐states perturbation and self‐consistent perturbation frameworks. In general, satisfactory agreement between both sets of calculated results and the available experimental data is obtained. All of the 1 J ( 19 F 15 N) and 4 J ( 19 F 15 N) couplings can be of either sign. Most of the couplings considered are dominated by the contact contribution but the non‐contact interactions can be very important in certain cases.