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RESEARCH PRODUCT
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
Dean S. KeebleSabrina GärtnerFrancesca LeonelliOlga RussinaNatalia V. PlechkovaAlessandro TrioloFabrizio Lo Celsosubject
Materials scienceStacking02 engineering and technologyNeutron scattering010402 general chemistry01 natural sciencesAnisole Hydrogen bonding Solvation π-πstocking Neutron scattering X-ray scattering Molecular dynamicchemistry.chemical_compoundMolecular dynamicsMaterials ChemistryMoleculePhysical and Theoretical ChemistrySpectroscopyScatteringHydrogen bondSolvation021001 nanoscience & nanotechnologyCondensed Matter PhysicsAnisoleAtomic and Molecular Physics and Optics0104 chemical sciencesElectronic Optical and Magnetic MaterialsCrystallographychemistryAnisole Aromatic C–H/O C–H/π Hydrogen bonding Molecular dynamics Neutron scattering Solvation X-ray scattering π-π stacking0210 nano-technologydescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2020-09-01 |