Density functional theory study of 1:1 glycine–water complexes in the gas phase and in solution

查看全文 作　　者：KE HongWei1, RAO Li2, XU Xin2* & YAN YiJing1* 1Department of Chemistry, Hong Kong University of Science and Technology, Kowloon, Hong Kong, China;2State Key Laboratory for Physical Chemistry of Solid Surfaces and Department of Chemistry, Xiamen University, Xiamen 361005, China

出　　处：《Science China Chemistry》索引2010年第53卷第2期,共22页

基　　金：supported by the National Natural Science Foundation of China (Grant Nos. 20525311, 20533030, 10774126);the Ministry of Sci-ence and Technology (2007CB815206);the Research Grants Council of Hong Kong SAR Government 摘　　要：We present a systematic study of 1:1 glycine-water complexes involving all possible glycine conformers. The complex geometries are fully optimized for the first time both in the gas phase and in solution using three DFT methods (B3LYP, PBE1PBE, X3LYP) and the MP2 method. We calculate the G3 energies and use them as the reference data to gauge hydrogen bond strength in the gas phase. The solvent effects are treated via the integral equation formalism-polarizable continuum model (IEF-PCM). Altogether, we locate fifty-two unique nonionized (N) structures and six zwitterionic (Z) structures in the gas phase, and fifty-five N structures and thirteen Z structures in solution. Both correlation and solvation are shown to be important in geometry determination. We found that in the gas phase, a water molecule binds more strongly to the carboxylic acid group of glycine than to its amine group, whereas in solution phase the reverse is true. The most stable Z structure is isoenergetic with the most stable N structure. 关键词：GLYCINE SOLVENT effect HYDROGEN BOND

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Density functional theory study of 1:1 glycine–water complexes in the gas phase and in solution

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