Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-HO Interactions

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, while SOPPA...

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Bibliographic Details
Published in:International journal of molecular sciences 2003-04, Vol.4 (4), p.203
Main Authors: Giribet, Claudia G, de, Martin C Ruiz, Vizioli, Celia V, Cavasotto, Claudio N
Format: Article
Language:English
Subjects:
Equilibrium
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Summary: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, while SOPPA ones exhibit flat maximum near equilibrium. Such different behavior is ascribed to the π-transmitted component. Intermolecular couplings at the equilibrium geometry of I are analyzed by means of the CLOPPA approach. The larger absolute value of 2hJ(CO) compared to 1hJ(HO) is found to arise from contributions involving a vacant LMO localized in the C-H...O moiety.
ISSN:1661-6596
1422-0067
DOI:10.3390/i4040203