Extension of the approximate 3D-RISM-KH molecular solvation theory to liquid aniline and pyridines

Results in Chemistry

Andriy Kovalenko¹  Dipankar Roy¹ 

[1] Departments of Biological Sciences, University of Alberta, CW 405, Biological Sciences Bldg., Edmonton, Alberta T6G 2E9, Canada;

关键词: Aromatic Amines;    Molecular Solvation Theory;    Reference Interaction Site Model;    Molecular Dynamics;    Solvation Free Energy;    Density Functional Theory;   

DOI  :  

来源: DOAJ

【 摘 要 】

Four liquid aromatic nitrogen-containing compounds, viz. aniline, pyridine, 2-methylpyridine, and 2,6-dimethylpyridine, were analyzed with molecular dynamics simulations, three-dimensional reference interaction site model, and density functional theory calculations. These liquids are found to have multimeric ordered structures stabilized by π-stacking and C-H∙∙∙π interactions. The solutes solvation free energy computed with the reference interaction site model is in good agreement with the experimental results, and performs better than the conductor like polarizable continuum model used in electronic structure calculation.

【 授权许可】

Unknown