The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X=CH2, NH, O, S): <i>Ab initio</i> calculations using optimized contracted basis sets

F. Provasi, Patricio; A. Aucar, Gustavo; P. A. Sauer, Stephan

doi:10.1063/1.1379331

Public

The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X=CH2, NH, O, S): Ab initio calculations using optimized contracted basis sets

Published in The Journal of Chemical Physics • Jul 15, 2001

Authors:

Patricio F. Provasi

Gustavo A. Aucar

Stephan P. A. Sauer

Abstract

The indirect nuclear spin–spin coupling constants of C2H4, CH2NH, CH2O, and CH2S were investigated by means of correlated ab initio calculations at the level of the second order polarization propagator approximation (SOPPA) and the second order polarization propagator approximation with coupled clus...

Subject

Electronegativity

Lone pair

Chemistry

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