title: Stability of Hydrated Methylamine: Structural Characteristics and H2N···H-O Hydrogen Bonds.
abstract: 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 for n = 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.
authors.affiliation: †School of Physics and Materials Science, Anhui University, Hefei, Anhui 230601, China.
authors.forename: Sha-Sha
authors.initials: SS
authors.lastname: Lv
authors.forename: Yi-Rong
authors.initials: YR
authors.lastname: Liu
authors.forename: Teng
authors.initials: T
authors.lastname: Huang
authors.forename: Ya-Juan
authors.initials: YJ
authors.lastname: Feng
authors.forename: Shuai
authors.initials: S
authors.lastname: Jiang
authors.affiliation: †School of Physics and Materials Science, Anhui University, Hefei, Anhui 230601, China.
authors.forename: Wei
authors.initials: W
authors.lastname: Huang
mesh_terms: D000465:Algorithms; D006860:Hydrogen Bonding; D008744:Methylamines / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D011789:Quantum Theory
chemical_list: D008744:Methylamines; C027451:methylamine