CLOPPA Analysis of the Molecular Polarizability and the Energy of Strong Intramolecular Hydrogen Bonds: Resonance Assisted?

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• 作者：Claudia G. Giribet ; Mart铆n C. Ruiz de Az煤a
• 刊名：The Journal of Physical Chemistry A
• 出版年：2012
• 出版时间：December 13, 2012
• 年：2012
• 卷：116
• 期：49
• 页码：12175-12183
• 全文大小：329K
• 年卷期：v.116,no.49(December 13, 2012)
• ISSN：1520-5215

文摘

The contributions from localized orbitals within the polarization propagator approach (CLOPPA) method is applied to investigate the influence of the 蟺 system on the polarizability of the intramolecular hydrogen bond of malonaldehyde, in order to address if this linear response property provides evidence for the existence of the resonance assisted HB (RAHB) mechanism. On the same grounds, this influence on the energy of the hydrogen bond and the potential energy curve of the proton are also evaluated. Results obtained seem to confirm that the 蟺 system delocalizes on the hydrogen bond region, and this effect of delocalization is partially responsible for the unusual strength of this intramolecular hydrogen bond.