Int. J. Mol. Sci. 2003, 4(4), 203-217; doi:10.3390/i4040203
Article

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

Received: 15 October 2002; Accepted: 19 November 2002 / Published: 4 April 2003
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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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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.

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.

Chicago/Turabian Style

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.

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