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EnglishHigh resolution, total neutron and X-ray scattering data have been used in synergy with Molecular Dynamics simulations to access atomistic scale insight into the structure of anisole and 2,3,5-trimethylanisole, two aromatic compounds bearing an electron-donating methoxy group. A detailed description is provided for the main interactions occurring in these systems, including π-π stacking and weak hydrogen bonding correlations: C–H⋯O and C–H⋯π. The existence of preferential orientations of the first shell coordinating molecules and the specific nature of the interactions involving the π cloud and the polar methoxy group have been reported and discussed.
Triolo A., Lo Celso F., Plechkova N.V., Leonelli F., Gartner S., Keeble D.S., et al. (2020). Structure of anisole derivatives by total neutron and X-ray scattering: Evidences of weak C–H⋯O and C–H⋯π interactions in the liquid state. JOURNAL OF MOLECULAR LIQUIDS, 314, 113795-113803.
| Data di pubblicazione: | 2020 | |
| Titolo: | Structure of anisole derivatives by total neutron and X-ray scattering: Evidences of weak C–H⋯O and C–H⋯π interactions in the liquid state | |
| Autori: | ||
| Citazione: | Triolo A., Lo Celso F., Plechkova N.V., Leonelli F., Gartner S., Keeble D.S., et al. (2020). Structure of anisole derivatives by total neutron and X-ray scattering: Evidences of weak C–H⋯O and C–H⋯π interactions in the liquid state. JOURNAL OF MOLECULAR LIQUIDS, 314, 113795-113803. | |
| Rivista: | ||
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/j.molliq.2020.113795 | |
| Abstract: | High resolution, total neutron and X-ray scattering data have been used in synergy with Molecular Dynamics simulations to access atomistic scale insight into the structure of anisole and 2,3,5-trimethylanisole, two aromatic compounds bearing an electron-donating methoxy group. A detailed description is provided for the main interactions occurring in these systems, including π-π stacking and weak hydrogen bonding correlations: C–H⋯O and C–H⋯π. The existence of preferential orientations of the first shell coordinating molecules and the specific nature of the interactions involving the π cloud and the polar methoxy group have been reported and discussed. | |
| Appare nelle tipologie: | 1.01 Articolo in rivista |
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| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| jmolliq_2020.pdf | pre-print | Pre-print | Open Access Visualizza/Apri |
http://hdl.handle.net/10447/431389
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