| DOI | Resolve DOI: https://doi.org/10.1016/j.molliq.2021.115857 |
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| Author | Search for: Roy, Dipankar1; Search for: Kovalenko, Andriy1 |
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| Affiliation | - National Research Council of Canada. Nanotechnology
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| Format | Text, Article |
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| Subject | 3D reference interaction site model; liquid nitro-compounds; dimers; dispersion corrected DFT; molecular dynamics; solvation free energy |
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| Abstract | 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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| Publication date | 2021-03-05 |
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| Publisher | Elsevier |
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| In | |
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| Language | English |
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| Peer reviewed | Yes |
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| NRC number | NRC-NANO 120 |
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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 | 11851060-a201-46f2-8c90-cca1f6a343a0 |
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| Record created | 2021-05-07 |
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| Record modified | 2021-09-17 |
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