Significance Of Nuclear Quantum Effects In Hydrogen Bonded Molecular Chains
Status PubMed-not-MEDLINE Jazyk angličtina Země Spojené státy americké Médium print-electronic
Typ dokumentu časopisecké články
PubMed
34033457
DOI
10.1021/acsnano.1c02572
Knihovny.cz E-zdroje
- Klíčová slova
- hydrogen bonds, in-gap electronic states, nuclear quantum effects, path integral molecular dynamics, proton tunneling, scanning probe microscopy, π-electron delocalization,
- Publikační typ
- časopisecké články MeSH
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 distinctive electronic in-gap states localized at the ends. These findings demonstrate the identification of a class of isomeric hydrogen-bonded molecular systems where nuclear quantum effects play a dominant role in establishing their chemical and physical properties. This identification is a step toward the control of mechanical and electronic properties of low-dimensional molecular materials via concerted proton tunneling.
Aix Marseille Univ CNRS CINaM UMR 7325 Campus de Luminy F 13288 Marseille Cedex 09 France
Charles University Faculty of Mathematics and Physics Ke Karlovu 3 CZ 12116 Prague 2 Czech Republic
School of Science and Engineering Reykjavik University Menntavegi 1 IS 101 Reykjavik Iceland
Universidad Autónoma de Madrid Campus Cantoblanco ES 28049 Madrid Spain
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