| Download | - View supplementary information: Application of the approximate 3D-reference interaction site model (RISM) molecular solvation theory to acetonitrile as solvent (PDF, 1.4 MiB)
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| DOI | Resolve DOI: https://doi.org/10.1021/acs.jpcb.0c03230 |
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| Author | Search for: Roy, DipankarORCID identifier: https://orcid.org/0000-0002-4703-0130; Search for: Kovalenko, Andriy1ORCID identifier: https://orcid.org/0000-0001-5033-4314 |
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| Affiliation | - National Research Council of Canada. Nanotechnology
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| Format | Text, Article |
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| Subject | solvation; ions; molecular mechanics; solvents; chemical calculations |
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| Abstract | The integral equation formalism based reference interaction site model (RISM) molecular solvation theory is applied to pure liquid acetonitrile and water–acetonitrile binary mixtures of different compositions. Solvate formation of d- and f-block ions by ACN is also calculated to check applicability of the RISM theory. The generalized Amber force field (GAFF) and the universal force field (UFF) parameters were found to be suitable for applications with the RISM theory for acetonitrile solvent. The presence of local microsolvated clusters for water–acetonitrile mixtures is validated in the RISM calculations. |
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| Publication date | 2020-05-11 |
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| Publisher | American Chemical Society |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| Export citation | Export as RIS |
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| Report a correction | Report a correction (opens in a new tab) |
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| Record identifier | 3774445a-4ec3-499d-a800-b74854d13d04 |
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| Record created | 2021-02-23 |
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| Record modified | 2021-02-23 |
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