DFT Calculation of Glycine with Methanols Clusters  

作　　者：Hao Zou Yong-jun Hu Da Xing 

机构地区：[1]MOE Key Laboratory of Laser Life Science & Institute of Laser Life Science, College of Biophotonics, South China Normal University, GuanEzhou 510631, China

出　　处：《Chinese Journal of Chemical Physics》2009年第6期577-586,J0001,共11页化学物理学报（英文）

基　　金：VI. ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （（No.20973067） and Guangdong-Natural Science Foundation （No.7005823）, the Scientific Research Foundation for the Returned Overseas Chinese scholars, the State Education Ministry and the Foundation for Introduction of Talents by the Universities in Guangdong Province. Initial computation contributed by Mr. Xiting Zhang is gratefully acknowledged.

摘　　要：Density functional theory （DFT） calculations are reported for the structures of neutral and zwitterionic glycine-（CHaOH）n where n=1-6. Initial geometries of the clusters of neutral and zwitterionic glycine with 1-6 methanol molecules are fully optimized at B3LYP/6-31＋G^＊ level of theory. The lowest energy configurations are located and their hydrogen bond structures are analyzed. Theoretical prediction reveals that the methanols prefer to locate near the carboxylic acid group for the small clusters （n_〈3） with the neutral form while the configurations with the methanols bridging the acid and the amino group are favorite in the zwitterionic form clusters. When the number of the methanol molecules in the clusters reaches five and six, the two forms tend to be isoenergetic.

关 键 词：MICROSOLVATION Amino acid METHANOL DFT Hydrogen bond cluster 

分 类 号：O641.121[理学—物理化学] TQ226.36[理学—化学]