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

Fabrizio Lo Celso, Natalia V. Plechkova, Dean S. Keeble, Sabrina Gärtner, Olga Russina, Fabrizio Lo Celso, Francesca Leonelli, Alessandro Triolo

Risultato della ricerca: Articlepeer review

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.
Lingua originaleEnglish
pagine (da-a)113795-113803
Numero di pagine9
RivistaJournal of Molecular Liquids
Volume314
Stato di pubblicazionePublished - 2020

All Science Journal Classification (ASJC) codes

  • ???subjectarea.asjc.2500.2504???
  • ???subjectarea.asjc.3100.3107???
  • ???subjectarea.asjc.3100.3104???
  • ???subjectarea.asjc.1600.1607???
  • ???subjectarea.asjc.1600.1606???
  • ???subjectarea.asjc.2500.2505???

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