Work

The structure of liquid thiophene from total neutron scattering

Year: 2023

Type: article

Abstract: . In the liquid, thiophene presents three principle local structural motifs within the first solvation shell, in plane and out of the plane of the thiophene ring. Firstly, above/below the ring plane thiophenes present a single H towards the π cloud, due to a combination of electrostatic and dispersion interactions. Secondly, around the ring plane, perpendicular thiophene molecules find 5 preferred sites driven by bifurcated C-H⋯S interactions, showing that hydrogen-sulfur bonding prevails over the charge asymmetry created by the heteroatom. Finally, parallel thiophenes sit above and below the ring, excluded from directly above the ring center and above the sulfur.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d3cp03932c

Authors: Thomas F Headen, Camilla Di Mino, Tristan GA Youngs, Adam J Clancy

Institutions: Rutherford Appleton Laboratory, ISIS Neutron and Muon Source, University of Oxford, University College London

Language: English

Topic: Spectroscopy and Quantum Chemical Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: hybrid