Water cooperativity impacts aromatic interactions in the aggregation of benzene with water

Producción Científica

Detalles Bibliográficos
Autores: Steber, Amanda, Hussain, Farha S., Lesarri Gómez, Alberto Eugenio, Zwier, Timothy S., Pate, Brooks H., Evangelisti, Luca, Pérez Cuadrado, Cristobal
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2025
País:España
Institución:Universidad de Valladolid
Repositorio:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/80758
Acceso en línea:https://doi.org/10.1021/jacs.4c17315
https://uvadoc.uva.es/handle/10324/80758
Access Level:acceso abierto
Palabra clave:Aromatic compounds
Cluster chemistry
Hydrocarbons
Molecules
Oligomers
23 Química
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spelling Water cooperativity impacts aromatic interactions in the aggregation of benzene with waterSteber, AmandaHussain, Farha S.Lesarri Gómez, Alberto EugenioZwier, Timothy S.Pate, Brooks H.Evangelisti, LucaPérez Cuadrado, CristobalAromatic compoundsCluster chemistryHydrocarbonsMoleculesOligomers23 QuímicaProducción CientíficaThe interactions between water and aromatic rings are pervasive across various scientific and technological disciplines, including biochemistry, materials science, and environmental chemistry. In this study, we combine broadband rotational spectroscopy and quantum-chemical calculations to reveal detailed structural and binding motifs in the aggregation of benzene, as the prototypical aromatic molecule, in the presence of a few water molecules. The benzene dimer and trimer structures with up to two water molecules are conclusively identified through isotopic substitution. We observe that the π-stacking interactions are substituted by more favorable CH···π contacts, allowing the insertion of water molecules acting as bridges between aromatic rings. This induces a shortening of the O···O distances for the complexes with two water molecules compared to that of the isolated water dimer. A many-body decomposition analysis of the interaction energy reveals the interactions of water with the aromatic partners through three-body contributions. While in the prototypical hydrogen-bonded pure water clusters this contribution amounts to 20–25% of the total interaction energy, we observe a significant contribution on the order of 10% in the interactions with the benzene rings. These results experimentally rationalize the binding strength of π-systems with water.The MSCA fellowship 894433─AstroSsearch and the Agencia Estatal de Investigación for a Ramón y Cajal contract.Ministerio de Universidades - beca BG20/00160Ministerio de Ciencia e Innovación y del Fondo Europeo de Desarrollo Regional (MICINN-FEDER, subvención n.º PID2021-125015NBI00)American Chemical Society2025info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttps://doi.org/10.1021/jacs.4c17315https://uvadoc.uva.es/handle/10324/80758reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidIngléshttps://pubs.acs.org/doi/10.1021/jacs.4c17315info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by/4.0/oai:uvadoc.uva.es:10324/807582026-06-13T12:44:47Z
dc.title.none.fl_str_mv Water cooperativity impacts aromatic interactions in the aggregation of benzene with water
title Water cooperativity impacts aromatic interactions in the aggregation of benzene with water
spellingShingle Water cooperativity impacts aromatic interactions in the aggregation of benzene with water
Steber, Amanda
Aromatic compounds
Cluster chemistry
Hydrocarbons
Molecules
Oligomers
23 Química
title_short Water cooperativity impacts aromatic interactions in the aggregation of benzene with water
title_full Water cooperativity impacts aromatic interactions in the aggregation of benzene with water
title_fullStr Water cooperativity impacts aromatic interactions in the aggregation of benzene with water
title_full_unstemmed Water cooperativity impacts aromatic interactions in the aggregation of benzene with water
title_sort Water cooperativity impacts aromatic interactions in the aggregation of benzene with water
dc.creator.none.fl_str_mv Steber, Amanda
Hussain, Farha S.
Lesarri Gómez, Alberto Eugenio
Zwier, Timothy S.
Pate, Brooks H.
Evangelisti, Luca
Pérez Cuadrado, Cristobal
author Steber, Amanda
author_facet Steber, Amanda
Hussain, Farha S.
Lesarri Gómez, Alberto Eugenio
Zwier, Timothy S.
Pate, Brooks H.
Evangelisti, Luca
Pérez Cuadrado, Cristobal
author_role author
author2 Hussain, Farha S.
Lesarri Gómez, Alberto Eugenio
Zwier, Timothy S.
Pate, Brooks H.
Evangelisti, Luca
Pérez Cuadrado, Cristobal
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv Aromatic compounds
Cluster chemistry
Hydrocarbons
Molecules
Oligomers
23 Química
topic Aromatic compounds
Cluster chemistry
Hydrocarbons
Molecules
Oligomers
23 Química
description Producción Científica
publishDate 2025
dc.date.none.fl_str_mv 2025
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv https://doi.org/10.1021/jacs.4c17315
https://uvadoc.uva.es/handle/10324/80758
url https://doi.org/10.1021/jacs.4c17315
https://uvadoc.uva.es/handle/10324/80758
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv https://pubs.acs.org/doi/10.1021/jacs.4c17315
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by/4.0/
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname:Universidad de Valladolid
instname_str Universidad de Valladolid
reponame_str UVaDOC. Repositorio Documental de la Universidad de Valladolid
collection UVaDOC. Repositorio Documental de la Universidad de Valladolid
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,812429

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