Intermolecular Hydrogen Bonding and Molecular Orbital Distortion in 4-Hydroxycyanobenzene Investigated by X-ray Spectroscopy
Source abstract
Abstract
Electronic structure of 4-hydroxycyanobenzene in the gas phase, thick films, and single crystals has been investigated by X-ray photoemission spectroscopy (XPS) and near edge X-ray absorption fine structure spectroscopy (NEXAFS). We have used resonant photoemission spectroscopy (RESPES) to identify the symmetry and atomic localization of the occupied and unoccupied molecular orbitals for the free molecule. Upon condensation into a thick film, we find XPS energy shifts in opposite directions for the oxygen and nitrogen core levels, consistent with the formation of an intermolecular hydrogen bond. This interaction is also accompanied by a significant spatial distortion of the lowest unoccupied molecular orbital that is displaced from the nitrogen atom, as indicated by the RESPES measurements. Thick films and single crystals display the same dichroism in polarization dependent NEXAFS, indicating that the intermolecular hydrogen bonding also steers the molecular assembly into a preferred molecular orientation.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Molecular Junctions and Nanostructures · Photochemistry and Electron Transfer Studies · Transition Metal Oxide Nanomaterials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
CNR - Istituto Officina dei Materiali, TASC Laboratory, S.S. 14, km 163.5, 34149 Basovizza (TS), Italy
Department of Physics, University of Trieste, I-34123 Trieste, Italy
Elettra - Sincrotrone Trieste SCpA, S.S. 14, km 163.5, 34149 Basovizza (TS), Italy
CNR - Istituto di Struttura della Materia, Trieste, Basovizza Area Science Park, 34149 Trieste, Italy
Chemistry Laboratory, Faculty of Life and Social Sciences, Swinburne University of Technology, Melbourne, Victoria 3122, Australia
Department of Physics, Faculty of Mathematics and Physics, University of Ljubljana, Ljubljana, Slovenia
Department of Physics, University of Bologna, viale Berti Pichat 6/2, 40127 Bologna, Italy
Dept. of Engineering and Architecture, University of Trieste, v. Valerio 10, 34100 Trieste, Italy
Funding
European Commission
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