| Téléchargement | - Voir les données supplémentaires : Application of the approximate 3D-reference interaction site model (RISM) molecular solvation theory to acetonitrile as solvent (PDF, 1.4 Mio)
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| DOI | Trouver le DOI : https://doi.org/10.1021/acs.jpcb.0c03230 |
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| Auteur | Rechercher : Roy, DipankarIdentifiant ORCID : https://orcid.org/0000-0002-4703-0130; Rechercher : Kovalenko, Andriy1Identifiant ORCID : https://orcid.org/0000-0001-5033-4314 |
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| Affiliation | - Conseil national de recherches du Canada. Nanotechnologie
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| Format | Texte, Article |
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| Sujet | solvation; ions; molecular mechanics; solvents; chemical calculations |
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| Résumé | 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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| Date de publication | 2020-05-11 |
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| Maison d’édition | American Chemical Society |
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| Dans | |
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| Langue | anglais |
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| Publications évaluées par des pairs | Oui |
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| Exporter la notice | Exporter en format RIS |
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| Signaler une correction | Signaler une correction (s'ouvre dans un nouvel onglet) |
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| Identificateur de l’enregistrement | 3774445a-4ec3-499d-a800-b74854d13d04 |
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| Enregistrement créé | 2021-02-23 |
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| Enregistrement modifié | 2021-02-23 |
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