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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
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Int. J. Mol. Sci. 2003, 4(4), 203-217; https://0-doi-org.brum.beds.ac.uk/10.3390/i4040203
Received: 15 October 2002 / Accepted: 19 November 2002 / Published: 4 April 2003
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. View Full-Text
Keywords: C-H...O interactions; NMR couplings; Correlation effects; Intermolecular couplings; Localized molecular orbitals C-H...O interactions; NMR couplings; Correlation effects; Intermolecular couplings; Localized molecular orbitals
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MDPI and ACS Style

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. https://0-doi-org.brum.beds.ac.uk/10.3390/i4040203

AMA Style

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. https://0-doi-org.brum.beds.ac.uk/10.3390/i4040203

Chicago/Turabian Style

Giribet, Claudia G., Martin C. Ruiz de Azua, Celia V. Vizioli, and Claudio N. Cavasotto 2003. "Electronic Mechanisms of Intra and Intermolecular J Couplings in Systems with C-H···O Interactions" International Journal of Molecular Sciences 4, no. 4: 203-217. https://0-doi-org.brum.beds.ac.uk/10.3390/i4040203

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