CLOPPA-IPPP Analysis of Cooperative Effects in Hydrogen-Bonded Molecular Complexes. Application to Intermolecular 2hJ(N,C) Spin-Spin Coupling Constants i

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• 作者：Claudia G. Giribet ; Mart&iacute ; n C. Ruiz de Azú ; a
• 刊名：Journal of Physical Chemistry A
• 出版年：2008
• 出版时间：May 8, 2008
• 年：2008
• 卷：112
• 期：18
• 页码：4386 - 4393
• 全文大小：182K
• 年卷期：v.112,no.18(May 8, 2008)
• ISSN：1520-5215

文摘

The cooperative effects on NMR indirect nuclear coupling constants are analyzed by means of the IPPP-CLOPPA approach (where CLOPPA is the Contributions from Localized Orbitals within the PolarizationPropagator Approach and IPPP is the Inner Projections of the Polarization Propagator). The decompositionof the J coupling allows one to classify these effects as those due to changes in the geometric structure andthose that directly involve the transmission mechanisms. This latter contribution admits a further classification,taking into account its electronic origin. As an example, the cooperative effects on intermolecular ^2hJ(N,C)couplings of the linear complexes (CNH)_n (n = 2, 3, 4) are discussed.