Significance of Nuclear Quantum Effects in Hydrogen Bonded Molecular Chains

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F21%3A00364336" target="_blank" >RIV/68407700:21340/21:00364336 - isvavai.cz</a>
Alternative codes found
RIV/68378271:_____/21:00546237 RIV/00216208:11320/21:10439538 RIV/61989592:15640/21:73607235 RIV/61989592:15310/21:73607235
Result on the web
<a href="https://doi.org/10.1021/acsnano.1c02572" target="_blank" >https://doi.org/10.1021/acsnano.1c02572</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acsnano.1c02572" target="_blank" >10.1021/acsnano.1c02572</a>

Result language
angličtina
Original language name
Significance of Nuclear Quantum Effects in Hydrogen Bonded Molecular Chains
Original language description
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
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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