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Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria Pab. 1, (1428) Buenos Aires, Argentina
Member of Carrera del Investigador, CONICET.
Molsoft LLC, 3366 N Torrey Pines Ct., Ste 300, La Jolla, CA 92037, USA.
* Author to whom correspondence should be addressed.
Received: 15 October 2002 / Accepted: 19 November 2002 / Published: 4 April 2003
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, 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.
Keywords: C-H...O interactions; NMR couplings; Correlation effects; Intermolecular couplings; Localized molecular orbitals
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Giribet, C.G.; Ruiz de Azua, M.C.; Vizioli, C.V.; Cavasotto, C.N. Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions. Int. J. Mol. Sci. 2003, 4, 203-217.
Giribet CG, Ruiz de Azua MC, Vizioli CV, Cavasotto CN. Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions. International Journal of Molecular Sciences. 2003; 4(4):203-217.
Giribet, Claudia G.; Ruiz de Azua, Martin C.; Vizioli, Celia V.; Cavasotto, Claudio N. 2003. "Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions." Int. J. Mol. Sci. 4, no. 4: 203-217.