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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

DOI: 10.1016/j.molliq.2020.113795 DOI Help

Authors: Alessandro Triolo (Consiglio Nazionale delle Ricerche, (ISM-CNR)) , Fabrizio Lo Celso (Consiglio Nazionale delle Ricerche, (ISM-CNR); Università di Palermo) , Natalia V. Plechkova (Queen's University of Belfast; Queen's University of Belfast) , Francesca Leonelli (University of Rome Sapienza) , Sabrina Gärtner (ISIS Facility) , Dean S. Keeble (Diamond Light Source) , Olga Russina (Consiglio Nazionale delle Ricerche, (ISM-CNR); University of Rome Sapienza)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Journal Of Molecular Liquids

State: Published (Approved)
Published: July 2020
Diamond Proposal Number(s): 23149

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: CH⋯O and CH⋯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.

Journal Keywords: Anisole; Aromatic; CH/π; CH/O; Hydrogen bonding; Solvation; π-π stacking; Neutron scattering; X-ray scattering; Molecular dynamics

Subject Areas: Chemistry

Instruments: I15-1-X-ray Pair Distribution Function (XPDF)