Stability of Hydrated Methylamine: Structural Characteristics and H2N center dot center dot center dot H-O Hydrogen Bonds
Stability of Hydrated Methylamine: Structural Characteristics and H2N center dot center dot center dot H-O Hydrogen Bonds
复制标题
水合甲胺的稳定性：结构特征和H2N中心点中心点中心点H-O氢键
DOI：
10.1021/acs.jpca.5b00616
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发表时间：
2015
影响因子：
2.9
通讯作者：
Huang Wei
中科院分区：
文献类型：
--
作者：
Lv Sha-Sha;Liu Yi-Rong;Huang Teng;Feng Ya-Juan;Jiang Shuai;Huang Wei
Methylamine is the simplest aliphatic amine found in human urine, blood, and tissues. It is thought to play a significant part in central nervous system disturbances observed during renal and hepatic disease. In this work we have investigated the methylamine hydration clusters using a basin hopping (BH) algorithm with the density functional theory (DFT). The results presented herein yield a detailed understanding of the structure and stability for a system consisting of one methylamine molecule and up to seven waters: the most stable geometries arise from a fusion of tetramer or pentamer rings; by the geometrical parameters and topological parameters analysis, the strengths of the H2N···H–O hydrogen bonds of the global minima increase as the sizes of clusters increase, except forn= 5 where there is a slight fluctuation. This work may shed light on the form mechanism of methylamine existing in organisms and the hydration structures of larger molecules containing amino functional groups and their interaction with the water molecules nearby.
