Significance Of Nuclear Quantum Effects In Hydrogen Bonded Molecular ChainsClick to copy article linkArticle link copied!
- Aleš CahlíkAleš CahlíkInstitute of Physics of the Czech Academy of Sciences, v.v.i., Cukrovarnicka 10, CZ-16200 Prague 6, Czech RepublicFaculty of Nuclear Sciences and Physical Engineering, Czech Technical University in Prague, Břehová 78/7, CZ-11519 Prague 1, Czech RepublicRegional Centre of Advanced Technologies and Materials, Palacký University, Šlechtitelů 27, CZ-78371 Olomouc, Czech RepublicMore by Aleš Cahlík
- Jack HellerstedtJack HellerstedtInstitute of Physics of the Czech Academy of Sciences, v.v.i., Cukrovarnicka 10, CZ-16200 Prague 6, Czech RepublicMore by Jack Hellerstedt
- Jesús I. Mendieta-MorenoJesús I. Mendieta-MorenoInstitute of Physics of the Czech Academy of Sciences, v.v.i., Cukrovarnicka 10, CZ-16200 Prague 6, Czech RepublicMore by Jesús I. Mendieta-Moreno
- Martin ŠvecMartin ŠvecInstitute of Physics of the Czech Academy of Sciences, v.v.i., Cukrovarnicka 10, CZ-16200 Prague 6, Czech RepublicRegional Centre of Advanced Technologies and Materials, Palacký University, Šlechtitelů 27, CZ-78371 Olomouc, Czech RepublicMore by Martin Švec
- Vijai M. SanthiniVijai M. SanthiniInstitute of Physics of the Czech Academy of Sciences, v.v.i., Cukrovarnicka 10, CZ-16200 Prague 6, Czech RepublicRegional Centre of Advanced Technologies and Materials, Palacký University, Šlechtitelů 27, CZ-78371 Olomouc, Czech RepublicMore by Vijai M. Santhini
- Simon PascalSimon PascalAix Marseille Univ, CNRS, CINaM, UMR 7325, Campus de Luminy, F-13288 Marseille Cedex 09 FranceMore by Simon Pascal
- Diego Soler-PoloDiego Soler-PoloUniversidad Autónoma de Madrid, Campus Cantoblanco, ES-28049, Madrid, SpainMore by Diego Soler-Polo
- Sigurdur I. ErlingssonSigurdur I. ErlingssonSchool of Science and Engineering, Reykjavik University, Menntavegi 1, IS-101 Reykjavik, IcelandMore by Sigurdur I. Erlingsson
- Karel VýbornýKarel VýbornýInstitute of Physics of the Czech Academy of Sciences, v.v.i., Cukrovarnicka 10, CZ-16200 Prague 6, Czech RepublicMore by Karel Výborný
- Pingo MutomboPingo MutomboInstitute of Physics of the Czech Academy of Sciences, v.v.i., Cukrovarnicka 10, CZ-16200 Prague 6, Czech RepublicDepartment of Petrochemistry and Refining, University of Kinshasa, Kinshasa, Democratic Republic of CongoMore by Pingo Mutombo
- Ondrej MarsalekOndrej MarsalekCharles University, Faculty of Mathematics and Physics, Ke Karlovu 3, CZ-12116 Prague 2, Czech RepublicMore by Ondrej Marsalek
- Olivier Siri*Olivier Siri*(O.S.) Email: [email protected]Aix Marseille Univ, CNRS, CINaM, UMR 7325, Campus de Luminy, F-13288 Marseille Cedex 09 FranceMore by Olivier Siri
- Pavel Jelínek*Pavel Jelínek*(P.J.) Email: [email protected]Institute of Physics of the Czech Academy of Sciences, v.v.i., Cukrovarnicka 10, CZ-16200 Prague 6, Czech RepublicRegional Centre of Advanced Technologies and Materials, Palacký University, Šlechtitelů 27, CZ-78371 Olomouc, Czech RepublicMore by Pavel Jelínek
Abstract
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.
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