Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions

Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions

Abstract: Correlation effects on the change of 1J(CH) couplings in model systems I:NCH...H2O and II:CH4...H2O as a function of the H...O distance are discussed. RPA and SOPPA results follow a similar trend in system II. In system I RPA values decrease monotonously as the H...O distance decreases, wh...

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Bibliographic Details
Main Authors: Claudio N. Cavasotto, Celia V. Vizioli, Martin C. Ruiz de Azua, Claudia G. Giribet
Format: Article
Language:English
Published: MDPI AG 2003-04-01
Series:International Journal of Molecular Sciences
Subjects:
C-H...O interactions
NMR couplings
Correlation effects
Intermolecular couplings
Localized molecular orbitals
Online Access:http://www.mdpi.com/1422-0067/4/4/203/

Internet

http://www.mdpi.com/1422-0067/4/4/203/

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