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FABRIZIO LO CELSO

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

  • Authors: Triolo A.; Lo Celso F.; Plechkova N.V.; Leonelli F.; Gartner S.; Keeble D.S.; Russina O.
  • Publication year: 2020
  • Type: Articolo in rivista
  • OA Link: http://hdl.handle.net/10447/431389

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.