How Many Methanol Molecules Can Solvate a Glycine: a PBE1PBE Approach

作     者：王红磊 邹昊 胡勇军 

作者机构：MOE Key Laboratory of Laser Life Science & Institute of Laser Life Science College of Biophotonics South China Normal University 

出 版 物：《Chinese Journal of Structural Chemistry》 (结构化学（英文）)

年 卷 期：2011年第30卷第11期

页      面：1656-1671页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：supported by NNSFC (No. 20973067 and 11079020) Guangdong-NSF grants (No. 7005823) the scientific research foundation for the returned overseas Chinese scholars, State Education Ministry the foundation for introduction of talents by the universities in Guangdong Province 

主　　题：DFT microsolvation gibbs free energy amino acid glycine 

摘      要：Microsolvation of glycine in methanol clusters is explored by the use of DFT calculation method. The lowest energy conformations within 16.72 kJ·mol^-1 of the glycine clustering with one to six methanol molecules, which are obtained at the B3LYP/6-31＋G（d） level of theory, are reoptimized at PBE1PBE/6-311＋G（d,p）. The calculated results agree with our previous results with B3LYP （Chin. J. Chem. Phys. 22 （2009） 577） that the clusters of two forms （Z- and N-form） tend to be isoenergetic when the number of the solvate molecules reaches six. Furthermore, this result is in good agreement with the experiment of the tryptophan-methanol clusters, implying that the present treatments are reasonable and reliable. The results also indicate that nine methanol molecules are not enough to fully solvate a glycine molecule, and a tentative estimation is obtained that ten methanol molecules may fully solvate a glycine molecule, which consists with the experiment results.