A combined experimental and theoretical approach to the study of hydrogen bond interaction in the binary mixture of N-methylimidazole with water

Huang, Rong‐Yi; Du, Rongbin; Liu, Guangxiang; Zhao, Xiuqin; Ye, Shiyong; Wu, Guangxin

doi:10.1016/j.jct.2012.06.015

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Theoretical Calculations Of Intermolecular Associations1

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Cited by 22 publications

(2 citation statements)

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“…All the corrected interaction energies are summarized in Table 7 [48]. The trends in interaction energy are similar to the results of geometrical structures.…”

Section: Theoretical Calculations Of Intermolecular Associationssupporting

confidence: 68%

Thermodynamic and theoretical study on hydrogen bonded binary mixtures of isomeric butanols with o-toluidine at T=(303.15 to 318.15) K

Sekhar

Sankar

Venkatesulu³

2015

Journal of Molecular Liquids

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“…All the corrected interaction energies are summarized in Table 7 [48]. The trends in interaction energy are similar to the results of geometrical structures.…”

Section: Theoretical Calculations Of Intermolecular Associationssupporting

confidence: 68%

Thermodynamic and theoretical study on hydrogen bonded binary mixtures of isomeric butanols with o-toluidine at T=(303.15 to 318.15) K

Sekhar

Sankar

Venkatesulu³

2015

Journal of Molecular Liquids

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“…To further clarify the nature of the H 2 N···H–O hydrogen bond between methylamine and water in the global minima, the characteristics at the BCPs of the H 2 N···H–O bonds were analyzed using the AIM methodology. ,,− Numerous studies have found this approach to be very useful to estimate the strength of hydrogen bonding. − …”

Section: Resultsmentioning

confidence: 99%

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

Liu

Huang

et al. 2015

J. Phys. Chem. A

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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.

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Physicochemical Properties, 1H-NMR, Ab Initio Calculations and Molecular Interaction in Binary Mixtures of N-methylimidazole with Methanol

et al. 2018

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A combined experimental and theoretical approach to the study of hydrogen bond interaction in the binary mixture of N-methylimidazole with water

Cited by 22 publications

References 45 publications

Thermodynamic and theoretical study on hydrogen bonded binary mixtures of isomeric butanols with o-toluidine at T=(303.15 to 318.15) K

Thermodynamic and theoretical study on hydrogen bonded binary mixtures of isomeric butanols with o-toluidine at T=(303.15 to 318.15) K

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

Physicochemical Properties, 1H-NMR, Ab Initio Calculations and Molecular Interaction in Binary Mixtures of N-methylimidazole with Methanol

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A combined experimental and theoretical approach to the study of hydrogen bond interaction in the binary mixture of N-methylimidazole with water

Cited by 22 publications

References 45 publications

Thermodynamic and theoretical study on hydrogen bonded binary mixtures of isomeric butanols with o-toluidine at T=(303.15 to 318.15) K

Thermodynamic and theoretical study on hydrogen bonded binary mixtures of isomeric butanols with o-toluidine at T=(303.15 to 318.15) K

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

Physicochemical Properties, 1H-NMR, Ab Initio Calculations and Molecular Interaction in Binary Mixtures of N-methylimidazole with Methanol

Contact Info

Product

Resources

About

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