Significance of Nuclear Quantum Effects in Hydrogen Bonded Molecular Chains

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/68378271:_____/21:00546237 RIV/00216208:11320/21:10439538 RIV/61989592:15640/21:73607235 RIV/61989592:15310/21:73607235

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Significance of Nuclear Quantum Effects in Hydrogen Bonded Molecular Chains

Popis výsledku v původním jazyce

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

Název v anglickém jazyce

Significance of Nuclear Quantum Effects in Hydrogen Bonded Molecular Chains

Popis výsledku anglicky

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

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

ACS NANO

ISSN

1936-0851

e-ISSN

1936-086X

Svazek periodika

15

Číslo periodika v rámci svazku

6

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

9

Strana od-do

10357-10365

Kód UT WoS článku

000665748900101

EID výsledku v databázi Scopus

2-s2.0-85108423747