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国家自然科学基金(11079020)

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发文基金:Scientific Research Foundation for the Returned Overseas Chinese Scholars, State Education Ministry国家自然科学基金更多>>
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How Many Methanol Molecules Can Solvate a Glycine: a PBE1PBE Approach
2011年
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.
王红磊邹昊胡勇军
关键词:MICROSOLVATIONGLYCINE
结合拉曼光谱和理论计算研究6-巯基烟酸在水溶液中的构型
6-巯基烟酸(MNA)是典型的不饱和含巯基的六元杂环,可用于医药中间体。MNA可以通过硫原子化学吸附在金纳米粒子表面,剩余羧基可以用来捕获其他离子,是一种很好的标记分子。本研究通过拉曼光谱结合理论计算的方法探讨MNA分子...
杨文朋谢敏胡勇军
关键词:拉曼光谱
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