How Many Methanol Molecules Can Solvate a Glycine: a PBE1PBE Approach
How Many Methanol Molecules Can Solvate a Glycine: a PBE1PBE Approach
复制标题
有多少甲醇分子可以溶解甘氨酸：PBE1PBE 方法
DOI：
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发表时间：
2011
影响因子：
2.2
通讯作者：
Hu Yong-Jun
中科院分区：
文献类型：
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作者：
Wang Hong-Lei;Zou Hao;Hu Yong-Jun
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.
