Natural bond orbital/natural J-coupling study of vicinal couplings.

Journal of molecular modeling

PubMedID: 24944090

García de la Vega JM, San Fabián J. Natural bond orbital/natural J-coupling study of vicinal couplings. J Mol Model. 2014;20(7):2225.
NBO-NJC decomposition of vicinal (3) J HH spin-spin coupling constants into Lewis, delocalization, and repolarization contributions are presented. A deep study allows to assign the main contributions to specific orbitals or electron delocalizations between two orbitals. (3) J HH torsional dependence and the substituent effect are analyzed according to the main orbital contributions for ethane and fluoroethane molecules using different basis sets. The torsional dependence for the energies corresponding to electron delocalization is also studied.