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

• Published in: Results in Chemistry 2022-01, Vol.4, p.100365, Article 100365
• Main Authors: Roy, Dipankar, Kovalenko, Andriy
• Format: Article
• Language: English
• Subjects: Aromatic Amines; Density Functional Theory; Molecular Dynamics; Molecular Solvation Theory; Reference Interaction Site Model; Solvation Free Energy; π-stacking Interactions
• ISSN: 2211-7156; 2211-7156
• DOI: 10.1016/j.rechem.2022.100365

[Display omitted] •Liquid states of four aromatic amines were examined with various computational methods.•Potential π-stacking and C-H∙∙∙π interactions play role in dimeric liquid structures.•All-atom MD and united atom RISM calculations provided qualitative agreement of the solvent site distributions.•3D-RISM-KH theory computed solvation free energies are in good agreement with experiment. 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.