Electronic excited states of protonated aromatic molecules: Protonated Fluorene

Autores
Alata, Ivan; Broquier, Michel; Dedonder, Claude; Jouvet, Christophe; Marceca, Ernesto José
Año de publicación
2012
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The photo-fragmentation spectrum of protonated fluorene has been recorded in the visible spectral region, evidencing an absorption that appears largely red shifted in comparison to that of the neutral molecule fluorene. The spectrum shows two different vibrational progressions, separated by 0.19 eV. As in the case of protonated linear polycyclic aromatic hydrocarbons (PAHs), comparison of the measured spectra with ab initio calculations allows to associate the observed absorption shift with the charge transfer character of the excited state. The spectra can be properly simulated by geometry optimization of the ground and excited states, followed by Franck Condon analysis. The two vibrational bands progressions observed are assigned, with relatively good confidence, to the existence of two different conformers. © 2011 Elsevier B.V. All rights reserved.
Fil: Alata, Ivan. Université Paris Sud; Francia. Atomic Energy Commission of Syria; Siria
Fil: Broquier, Michel. Université Paris Sud; Francia
Fil: Dedonder, Claude. Université Paris Sud; Francia
Fil: Jouvet, Christophe. Université Paris Sud; Francia
Fil: Marceca, Ernesto José. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
Materia
Excited State Ab Initio Calculations
Photo-Fragmentation Spectrum
Protonated Pahs
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/67738
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Electronic excited states of protonated aromatic molecules: Protonated FluoreneAlata, IvanBroquier, MichelDedonder, ClaudeJouvet, ChristopheMarceca, Ernesto JoséExcited State Ab Initio CalculationsPhoto-Fragmentation SpectrumProtonated Pahshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The photo-fragmentation spectrum of protonated fluorene has been recorded in the visible spectral region, evidencing an absorption that appears largely red shifted in comparison to that of the neutral molecule fluorene. The spectrum shows two different vibrational progressions, separated by 0.19 eV. As in the case of protonated linear polycyclic aromatic hydrocarbons (PAHs), comparison of the measured spectra with ab initio calculations allows to associate the observed absorption shift with the charge transfer character of the excited state. The spectra can be properly simulated by geometry optimization of the ground and excited states, followed by Franck Condon analysis. The two vibrational bands progressions observed are assigned, with relatively good confidence, to the existence of two different conformers. © 2011 Elsevier B.V. All rights reserved.Fil: Alata, Ivan. Université Paris Sud; Francia. Atomic Energy Commission of Syria; SiriaFil: Broquier, Michel. Université Paris Sud; FranciaFil: Dedonder, Claude. Université Paris Sud; FranciaFil: Jouvet, Christophe. Université Paris Sud; FranciaFil: Marceca, Ernesto José. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; ArgentinaElsevier Science2012-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/67738Alata, Ivan; Broquier, Michel; Dedonder, Claude; Jouvet, Christophe; Marceca, Ernesto José; Electronic excited states of protonated aromatic molecules: Protonated Fluorene; Elsevier Science; Chemical Physics; 393; 1; 1-2012; 25-310301-0104CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0301010411005040info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2011.11.013info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-15T15:08:20Zoai:ri.conicet.gov.ar:11336/67738instacron: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:34982025-10-15 15:08:20.373CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Electronic excited states of protonated aromatic molecules: Protonated Fluorene
title Electronic excited states of protonated aromatic molecules: Protonated Fluorene
spellingShingle Electronic excited states of protonated aromatic molecules: Protonated Fluorene
Alata, Ivan
Excited State Ab Initio Calculations
Photo-Fragmentation Spectrum
Protonated Pahs
title_short Electronic excited states of protonated aromatic molecules: Protonated Fluorene
title_full Electronic excited states of protonated aromatic molecules: Protonated Fluorene
title_fullStr Electronic excited states of protonated aromatic molecules: Protonated Fluorene
title_full_unstemmed Electronic excited states of protonated aromatic molecules: Protonated Fluorene
title_sort Electronic excited states of protonated aromatic molecules: Protonated Fluorene
dc.creator.none.fl_str_mv Alata, Ivan
Broquier, Michel
Dedonder, Claude
Jouvet, Christophe
Marceca, Ernesto José
author Alata, Ivan
author_facet Alata, Ivan
Broquier, Michel
Dedonder, Claude
Jouvet, Christophe
Marceca, Ernesto José
author_role author
author2 Broquier, Michel
Dedonder, Claude
Jouvet, Christophe
Marceca, Ernesto José
author2_role author
author
author
author
dc.subject.none.fl_str_mv Excited State Ab Initio Calculations
Photo-Fragmentation Spectrum
Protonated Pahs
topic Excited State Ab Initio Calculations
Photo-Fragmentation Spectrum
Protonated Pahs
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The photo-fragmentation spectrum of protonated fluorene has been recorded in the visible spectral region, evidencing an absorption that appears largely red shifted in comparison to that of the neutral molecule fluorene. The spectrum shows two different vibrational progressions, separated by 0.19 eV. As in the case of protonated linear polycyclic aromatic hydrocarbons (PAHs), comparison of the measured spectra with ab initio calculations allows to associate the observed absorption shift with the charge transfer character of the excited state. The spectra can be properly simulated by geometry optimization of the ground and excited states, followed by Franck Condon analysis. The two vibrational bands progressions observed are assigned, with relatively good confidence, to the existence of two different conformers. © 2011 Elsevier B.V. All rights reserved.
Fil: Alata, Ivan. Université Paris Sud; Francia. Atomic Energy Commission of Syria; Siria
Fil: Broquier, Michel. Université Paris Sud; Francia
Fil: Dedonder, Claude. Université Paris Sud; Francia
Fil: Jouvet, Christophe. Université Paris Sud; Francia
Fil: Marceca, Ernesto José. Consejo Nacional de Investigaciones Científicas y Técnicas. Oficina de Coordinación Administrativa Ciudad Universitaria. Instituto de Química, Física de los Materiales, Medioambiente y Energía. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Instituto de Química, Física de los Materiales, Medioambiente y Energía; Argentina
description The photo-fragmentation spectrum of protonated fluorene has been recorded in the visible spectral region, evidencing an absorption that appears largely red shifted in comparison to that of the neutral molecule fluorene. The spectrum shows two different vibrational progressions, separated by 0.19 eV. As in the case of protonated linear polycyclic aromatic hydrocarbons (PAHs), comparison of the measured spectra with ab initio calculations allows to associate the observed absorption shift with the charge transfer character of the excited state. The spectra can be properly simulated by geometry optimization of the ground and excited states, followed by Franck Condon analysis. The two vibrational bands progressions observed are assigned, with relatively good confidence, to the existence of two different conformers. © 2011 Elsevier B.V. All rights reserved.
publishDate 2012
dc.date.none.fl_str_mv 2012-01
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/11336/67738
Alata, Ivan; Broquier, Michel; Dedonder, Claude; Jouvet, Christophe; Marceca, Ernesto José; Electronic excited states of protonated aromatic molecules: Protonated Fluorene; Elsevier Science; Chemical Physics; 393; 1; 1-2012; 25-31
0301-0104
CONICET Digital
CONICET
url http://hdl.handle.net/11336/67738
identifier_str_mv Alata, Ivan; Broquier, Michel; Dedonder, Claude; Jouvet, Christophe; Marceca, Ernesto José; Electronic excited states of protonated aromatic molecules: Protonated Fluorene; Elsevier Science; Chemical Physics; 393; 1; 1-2012; 25-31
0301-0104
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://www.sciencedirect.com/science/article/pii/S0301010411005040
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.chemphys.2011.11.013
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier Science
publisher.none.fl_str_mv 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 13.22299

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