Vicinal NMR proton - Proton coupling constants. An NBO analysis

Angel L. Esteban, Maria P. Galache, Francisco Mora, Ernesto Díez, Jorge Casanueva, Jesús San Fabián, Verónica Barone, Juan E. Peralta, Ruben H. Contreras

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Abstract

A method of natural bond orbital (NBO) interactions between bonds and antibonds, σm → σn*, has been developed for analyzing vicinal proton - proton coupling constants, 3JHH. The contribution to 3JHH from such an interaction σm → σn* is defined as Jmn* and is obtained following these three steps: (i) the SOS scheme is used to calculate 3JHH; (ii) the same calculation is repeated after deleting the relevant off-diagonal elements in the NBO Fock matrix; (iii) Jmn* is obtained as the difference between those calculated in steps i and ii. Application of this method to the ethane and fluoroethane molecules shows that the main contribution to 3JHH comes from the through space term while the substitution of a hydrogen in ethane by a fluorine changes this through space term and, in addition, gives a direct contribution to 3JHH.

Original languageEnglish
Pages (from-to)5298-5303
Number of pages6
JournalJournal of Physical Chemistry A
Volume105
Issue number21
DOIs
StatePublished - May 31 2001

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