0000000000379972

AUTHOR

Dean S. Keeble

showing 2 related works from this author

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

2020

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.

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-technology
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Structural features of selected protic ionic liquids based on a super-strong base

2019

Protic ionic liquids (PIL) were prepared from a super-strong base 1,7-diazabicyclo[5.4.0]undec-7-ene (DBU) and super-strong acids, trifluoromethane sulfonic acid (TfOH), and (trifluoromethanesulfonyl)-(nonafluorobutylsulfonyl)imide, (IM14H), ([DBUH][TfO] and [DBUH][IM14], respectively; the latter for the first time) and their chemical and physical properties and structural features have been explored using a synergy of experimental and computational tools. The short range order in neat DBU, as well as the long range structural correlations induced by charge correlation and hydrogen bonding interactions in the ionic liquids, have been explored under ambient conditions, where these compounds …

Materials scienceBase (chemistry)XRDGeneral Physics and Astronomy02 engineering and technologySulfonic acid010402 general chemistry01 natural scienceschemistry.chemical_compoundx-ray scatteringIonic liqids; structure; XRD; MDstructurePhysical and Theoretical ChemistryImideionic liquidchemistry.chemical_classificationIonic liqidsHydrogen bondMDneutron scattering021001 nanoscience & nanotechnologysegregationmolecular dynamics0104 chemical scienceschemistryIonic liquidShort range orderPhysical chemistryproticIonic Liquids Structure Protic Solvent Classical MD0210 nano-technologyProtic solvent
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