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

From National Research Council Canada

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DOIResolve DOI: https://doi.org/10.1016/j.rechem.2022.100365
AuthorSearch for: ; Search for: 1
Affiliation
  1. National Research Council of Canada. Nanotechnology
FunderSearch for: Consortium canadien en neurodégénérescence associée au vieillissement; Search for: Natural Sciences and Engineering Research Council of Canada
FormatText, Article
Subjectaromatic amines; molecular solvation theory; reference interaction site model; molecular dynamics; solvation free energy; density functional theory; π-stacking interactions
Abstract
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.
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PublisherElsevier
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  • Results in Chemistry 4, no. C, 100365 (January 2022).
LanguageEnglish
Peer reviewedYes
IdentifierS2211715622000844
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Record identifier0baafc4b-b555-4008-8d6f-e8955d037348
Record created2023-11-17
Record modified2023-11-17
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