Stability of Hydrated Methylamine: Structural Characteristics and H2N···H–O Hydrogen Bonds

Journal Article · Thu Apr 23 04:00:00 EDT 2015 · Journal of Physical Chemistry A, 119(16):3770-3779

DOI:https://doi.org/10.1021/acs.jpca.5b00616· OSTI ID:1222079

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 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.

• Research Organization: Pacific Northwest National Laboratory (PNNL), Richland, WA (US), Environmental Molecular Sciences Laboratory (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1222079
• Journal Information: Journal of Physical Chemistry A, 119(16):3770-3779, Journal Name: Journal of Physical Chemistry A, 119(16):3770-3779
• Country of Publication: United States
• Language: English

Related Subjects

Environmental Molecular Sciences Laboratory