Significance of nuclear quantum effects in hydrogen bonded molecular chains
| Autor: | Ondrej Marsalek, Martin Švec, Jack Hellerstedt, Sigurdur I. Erlingsson, Aleš Cahlík, Olivier Siri, Vijai M. Santhini, Simon Pascal, Jesús I. Mendieta-Moreno, Pavel Jelínek, Diego Soler-Polo, Pingo Mutombo, Karel Výborný |
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| Přispěvatelé: | Centre Interdisciplinaire de Nanoscience de Marseille (CINaM), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), UAM. Departamento de Física de la Materia Condensada |
| Jazyk: | angličtina |
| Rok vydání: | 2020 |
| Předmět: |
Chemical process
Materials science Hydrogen Proton FOS: Physical sciences General Physics and Astronomy chemistry.chemical_element 02 engineering and technology 010402 general chemistry 01 natural sciences Proton Tunneling Delocalized electron Quantum mechanics Mesoscale and Nanoscale Physics (cond-mat.mes-hall) Path integral molecular dynamics General Materials Science Quantum tunnelling ComputingMilieux_MISCELLANEOUS Path Integral Molecular Dynamics π-Electron Delocalization Condensed Matter - Mesoscale and Nanoscale Physics in-Gap Electronic States Hydrogen bond [CHIM.ORGA]Chemical Sciences/Organic chemistry Scanning Probe Microscopy General Engineering Física Hydrogen Bonds [CHIM.MATE]Chemical Sciences/Material chemistry 021001 nanoscience & nanotechnology 0104 chemical sciences [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry [CHIM.POLY]Chemical Sciences/Polymers chemistry Electron configuration Nuclear Quantum Effect 0210 nano-technology |
| Zdroj: | ACS Nano ACS Nano, American Chemical Society, 2021, ⟨10.1021/acsnano.1c02572⟩ ACS Nano, 2021, ⟨10.1021/acsnano.1c02572⟩ Biblos-e Archivo. Repositorio Institucional de la UAM Consejo Superior de Investigaciones Científicas (CSIC) |
| ISSN: | 1936-0851 |
| Popis: | In hydrogen bonded systems, nuclear quantum effects such as zero-point motion and tunneling can significantly affect their material properties through underlying physical and chemical processes. Presently, direct observation of the influence of nuclear quantum effects on the strength of hydrogen bonds with resulting structural and electronic implications remains elusive, leaving opportunities for deeper understanding to harness their fascinating properties. We studied hydrogen-bonded one-dimensional quinonediimine molecular networks which may adopt two isomeric electronic configurations via proton transfer. Herein, we demonstrate that concerted proton transfer promotes a delocalization of π-electrons along the molecular chain, which enhances the cohesive energy between molecular units, increasing the mechanical stability of the chain and giving rise to new electronic in-gap states localized at the ends. These findings demonstrate the identification of a new class of isomeric hydrogen bonded molecular systems where nuclear quantum effects play a dominant role in establishing their chemical and physical properties. We anticipate that this work will open new research directions towards the control of mechanical and electronic properties of low-dimensional molecular materials via concerted proton tunneling. |
| Databáze: | OpenAIRE |
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