Modeling the Microhydration of Protonated Alanine

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• 作者：Catherine Michaux ; Johan WoutersEric A. Perpè ; te ; Denis Jacquemin
• 刊名：Journal of Physical Chemistry B
• 出版年：2008
• 出版时间：August 14, 2008
• 年：2008
• 卷：112
• 期：32
• 页码：9896-9902
• 全文大小：303K
• 年卷期：v.112,no.32(August 14, 2008)
• ISSN：1520-5207

文摘

The microsolvation of protonated l-alanine with one, two, or three water molecules has been investigated using a MP2/6-311++G(d,p) approach fully accounting for the basis set superposition errors. A conformational analysis for unhydrated AlaH⁺ reveals only three minima which have been characterized and compared to the neutral case. We have built a logical tree for the successive hydration stages. This tree shows that the most stable complexes in each step are related and that a systematic approach can be used to grasp the stepwise hydration process. The addition of extra water molecules to the first or second solvation shells leads to the opposite evolution of the hydrogen-bond stretching mode. Comparisons with experimental enthalpies, entropies, and Gibbs free energies clearly demonstrate the adequacy of the approach. Our results also strongly suggest that several di- and trihydrated complexes should coexist under the experimental conditions.