| DOI | Trouver le DOI : https://doi.org/10.1016/j.molliq.2021.115857 |
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| Auteur | Rechercher : Roy, Dipankar1; Rechercher : Kovalenko, Andriy1 |
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| Affiliation | - Conseil national de recherches du Canada. Nanotechnologie
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| Format | Texte, Article |
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| Sujet | 3D reference interaction site model; liquid nitro-compounds; dimers; dispersion corrected DFT; molecular dynamics; solvation free energy |
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| Résumé | The reference interaction site model (RISM) has been applied to explore the liquid state structure of three nitro-compounds, viz. nitromethane, nitroethane, and nitrobenzene. Different dimeric forms of these pure liquids have been located using DFT-D3 calculations in the continuum as well as via RISM calculations. These dimeric forms are held together by weak hydrogen bonds and van der Waals interactions. The solvation energy of solutes in the three aforementioned solvents have been calculated and compared with the experimental data. |
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| Date de publication | 2021-03-05 |
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| Maison d’édition | Elsevier |
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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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| Numéro du CNRC | NRC-NANO 120 |
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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 | 11851060-a201-46f2-8c90-cca1f6a343a0 |
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| Enregistrement créé | 2021-05-07 |
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| Enregistrement modifié | 2021-09-17 |
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