Gas phase electronic spectra of xylene-water aggregates

Autores
Fulker, Jack E.; Gutiérrez Quintanilla, Alejandro; Brown, Wendy A.; Pino, Gustavo Ariel; Hacquard, Antoine; Niedojadlo, Ana; Noble, Jennifer Anna
Año de publicación
2023
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Using a jet spectroscopy molecular beam setup, gas phase electronic spectra of three xylene isomers (para, meta and ortho) have been collected for the neutral monomer species as well as for their clusters with one and two water molecules. Scans at a resolution of ±0.02 nm showed a clear 0–0 transition for each xylene isomer as well as the vibronic progression. The spectra were assigned with the help of Franck–Condon factor PGOPHER simulations from theoretical studies at the CAM-B3LYP/aug-cc-pVDZ level of theory. The vibronic spectra of the xylene⋅H2O and xylene⋅(H2O)2 clusters showed broad features between 36800–38400 cm−1 (260–272 nm) for p- and m-xylene, while the water clusters of o-xylene gave more defined bands. The separation of the vibronic bands in the clusters mirrors the progression of the neutral monomers implying that, for the S1 ← S0 transition, it is the same vibrational modes that are involved in the monomer as in the clusters with water. Both the separation and the spectral width of the bands can be explained by the calculated differences in geometries of the clusters in the ground and first electronic excited states.
Fil: Fulker, Jack E.. University of Sussex; Reino Unido
Fil: Gutiérrez Quintanilla, Alejandro. Aix-Marseille Université; Francia
Fil: Brown, Wendy A.. University of Sussex; Reino Unido
Fil: Pino, Gustavo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Hacquard, Antoine. Aix-Marseille Université; Francia
Fil: Niedojadlo, Ana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Noble, Jennifer Anna. Aix-Marseille Université; Francia
Materia
DFT
ELECTRONIC SPECTROSCOPY
PGOPHER SIMULATIONS
XYLENE-WATER CLUSTERS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/226666
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/226666
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Gas phase electronic spectra of xylene-water aggregatesFulker, Jack E.Gutiérrez Quintanilla, AlejandroBrown, Wendy A.Pino, Gustavo ArielHacquard, AntoineNiedojadlo, AnaNoble, Jennifer AnnaDFTELECTRONIC SPECTROSCOPYPGOPHER SIMULATIONSXYLENE-WATER CLUSTERShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Using a jet spectroscopy molecular beam setup, gas phase electronic spectra of three xylene isomers (para, meta and ortho) have been collected for the neutral monomer species as well as for their clusters with one and two water molecules. Scans at a resolution of ±0.02 nm showed a clear 0–0 transition for each xylene isomer as well as the vibronic progression. The spectra were assigned with the help of Franck–Condon factor PGOPHER simulations from theoretical studies at the CAM-B3LYP/aug-cc-pVDZ level of theory. The vibronic spectra of the xylene⋅H2O and xylene⋅(H2O)2 clusters showed broad features between 36800–38400 cm−1 (260–272 nm) for p- and m-xylene, while the water clusters of o-xylene gave more defined bands. The separation of the vibronic bands in the clusters mirrors the progression of the neutral monomers implying that, for the S1 ← S0 transition, it is the same vibrational modes that are involved in the monomer as in the clusters with water. Both the separation and the spectral width of the bands can be explained by the calculated differences in geometries of the clusters in the ground and first electronic excited states.Fil: Fulker, Jack E.. University of Sussex; Reino UnidoFil: Gutiérrez Quintanilla, Alejandro. Aix-Marseille Université; FranciaFil: Brown, Wendy A.. University of Sussex; Reino UnidoFil: Pino, Gustavo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Hacquard, Antoine. Aix-Marseille Université; FranciaFil: Niedojadlo, Ana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; ArgentinaFil: Noble, Jennifer Anna. Aix-Marseille Université; FranciaAcademic Press Inc Elsevier Science2023-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/226666Fulker, Jack E.; Gutiérrez Quintanilla, Alejandro; Brown, Wendy A.; Pino, Gustavo Ariel; Hacquard, Antoine; et al.; Gas phase electronic spectra of xylene-water aggregates; Academic Press Inc Elsevier Science; Journal Of Molecular Spectroscopy; 393; 3-2023; 1-170022-2852CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0022285223000267info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jms.2023.111761info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:20:27Zoai:ri.conicet.gov.ar:11336/226666instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 10:20:27.754CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Gas phase electronic spectra of xylene-water aggregates
title Gas phase electronic spectra of xylene-water aggregates
spellingShingle Gas phase electronic spectra of xylene-water aggregates
Fulker, Jack E.
DFT
ELECTRONIC SPECTROSCOPY
PGOPHER SIMULATIONS
XYLENE-WATER CLUSTERS
title_short Gas phase electronic spectra of xylene-water aggregates
title_full Gas phase electronic spectra of xylene-water aggregates
title_fullStr Gas phase electronic spectra of xylene-water aggregates
title_full_unstemmed Gas phase electronic spectra of xylene-water aggregates
title_sort Gas phase electronic spectra of xylene-water aggregates
dc.creator.none.fl_str_mv Fulker, Jack E.
Gutiérrez Quintanilla, Alejandro
Brown, Wendy A.
Pino, Gustavo Ariel
Hacquard, Antoine
Niedojadlo, Ana
Noble, Jennifer Anna
author Fulker, Jack E.
author_facet Fulker, Jack E.
Gutiérrez Quintanilla, Alejandro
Brown, Wendy A.
Pino, Gustavo Ariel
Hacquard, Antoine
Niedojadlo, Ana
Noble, Jennifer Anna
author_role author
author2 Gutiérrez Quintanilla, Alejandro
Brown, Wendy A.
Pino, Gustavo Ariel
Hacquard, Antoine
Niedojadlo, Ana
Noble, Jennifer Anna
author2_role author
author
author
author
author
author
dc.subject.none.fl_str_mv DFT
ELECTRONIC SPECTROSCOPY
PGOPHER SIMULATIONS
XYLENE-WATER CLUSTERS
topic DFT
ELECTRONIC SPECTROSCOPY
PGOPHER SIMULATIONS
XYLENE-WATER CLUSTERS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Using a jet spectroscopy molecular beam setup, gas phase electronic spectra of three xylene isomers (para, meta and ortho) have been collected for the neutral monomer species as well as for their clusters with one and two water molecules. Scans at a resolution of ±0.02 nm showed a clear 0–0 transition for each xylene isomer as well as the vibronic progression. The spectra were assigned with the help of Franck–Condon factor PGOPHER simulations from theoretical studies at the CAM-B3LYP/aug-cc-pVDZ level of theory. The vibronic spectra of the xylene⋅H2O and xylene⋅(H2O)2 clusters showed broad features between 36800–38400 cm−1 (260–272 nm) for p- and m-xylene, while the water clusters of o-xylene gave more defined bands. The separation of the vibronic bands in the clusters mirrors the progression of the neutral monomers implying that, for the S1 ← S0 transition, it is the same vibrational modes that are involved in the monomer as in the clusters with water. Both the separation and the spectral width of the bands can be explained by the calculated differences in geometries of the clusters in the ground and first electronic excited states.
Fil: Fulker, Jack E.. University of Sussex; Reino Unido
Fil: Gutiérrez Quintanilla, Alejandro. Aix-Marseille Université; Francia
Fil: Brown, Wendy A.. University of Sussex; Reino Unido
Fil: Pino, Gustavo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Hacquard, Antoine. Aix-Marseille Université; Francia
Fil: Niedojadlo, Ana. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Investigaciones en Físico-química de Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Investigaciones en Físico-química de Córdoba; Argentina
Fil: Noble, Jennifer Anna. Aix-Marseille Université; Francia
description Using a jet spectroscopy molecular beam setup, gas phase electronic spectra of three xylene isomers (para, meta and ortho) have been collected for the neutral monomer species as well as for their clusters with one and two water molecules. Scans at a resolution of ±0.02 nm showed a clear 0–0 transition for each xylene isomer as well as the vibronic progression. The spectra were assigned with the help of Franck–Condon factor PGOPHER simulations from theoretical studies at the CAM-B3LYP/aug-cc-pVDZ level of theory. The vibronic spectra of the xylene⋅H2O and xylene⋅(H2O)2 clusters showed broad features between 36800–38400 cm−1 (260–272 nm) for p- and m-xylene, while the water clusters of o-xylene gave more defined bands. The separation of the vibronic bands in the clusters mirrors the progression of the neutral monomers implying that, for the S1 ← S0 transition, it is the same vibrational modes that are involved in the monomer as in the clusters with water. Both the separation and the spectral width of the bands can be explained by the calculated differences in geometries of the clusters in the ground and first electronic excited states.
publishDate 2023
dc.date.none.fl_str_mv 2023-03
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/226666
Fulker, Jack E.; Gutiérrez Quintanilla, Alejandro; Brown, Wendy A.; Pino, Gustavo Ariel; Hacquard, Antoine; et al.; Gas phase electronic spectra of xylene-water aggregates; Academic Press Inc Elsevier Science; Journal Of Molecular Spectroscopy; 393; 3-2023; 1-17
0022-2852
CONICET Digital
CONICET
url http://hdl.handle.net/11336/226666
identifier_str_mv Fulker, Jack E.; Gutiérrez Quintanilla, Alejandro; Brown, Wendy A.; Pino, Gustavo Ariel; Hacquard, Antoine; et al.; Gas phase electronic spectra of xylene-water aggregates; Academic Press Inc Elsevier Science; Journal Of Molecular Spectroscopy; 393; 3-2023; 1-17
0022-2852
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S0022285223000267
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.jms.2023.111761
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Academic Press Inc Elsevier Science
publisher.none.fl_str_mv Academic Press Inc Elsevier Science
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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