Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene

Autores
Fioressi, Silvina Ethel; Binning, R. C.; Bacelo, Daniel Enrique
Año de publicación
2008
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Absorption and fluorescence emission spectra of the polycyclic aromatic hydrocarbons benzo[a]pyrene (BaP) and benzo[e]pyrene (BeP) in solution and adsorbed on silica have been obtained and compared to examine the spectroscopic effects of clustering. Molecular mechanics calculations with the UFF potential were done to optimize monomer, dimer and trimer geometries, and energy differences were determined by MP2/6-31G* calculations. Fluorescence emission spectra of adsorbed BeP and BaP display a red shift that progresses with increased loading, and the two differ in their photodegradation kinetics. The experimental and theoretical results are found to be consistent.
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Binning, R. C.. Universidad Metropolitana; Venezuela
Fil: Bacelo, Daniel Enrique. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Materia
benzo[a]pyrene
benzo[e]pyrene
PAH
Cluster
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/244626
Acceder
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network_name_str CONICET Digital (CONICET)
spelling Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyreneFioressi, Silvina EthelBinning, R. C.Bacelo, Daniel Enriquebenzo[a]pyrenebenzo[e]pyrenePAHClusterhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Absorption and fluorescence emission spectra of the polycyclic aromatic hydrocarbons benzo[a]pyrene (BaP) and benzo[e]pyrene (BeP) in solution and adsorbed on silica have been obtained and compared to examine the spectroscopic effects of clustering. Molecular mechanics calculations with the UFF potential were done to optimize monomer, dimer and trimer geometries, and energy differences were determined by MP2/6-31G* calculations. Fluorescence emission spectra of adsorbed BeP and BaP display a red shift that progresses with increased loading, and the two differ in their photodegradation kinetics. The experimental and theoretical results are found to be consistent.Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaFil: Binning, R. C.. Universidad Metropolitana; VenezuelaFil: Bacelo, Daniel Enrique. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; ArgentinaElsevier Science2008-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/244626Fioressi, Silvina Ethel; Binning, R. C.; Bacelo, Daniel Enrique; Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene; Elsevier Science; Chemical Physics Letters; 454; 4-6; 3-2008; 269-2730009-2614CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.sciencedirect.com/science/article/pii/S0009261408001784info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2008.02.007info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T09:51:13Zoai:ri.conicet.gov.ar:11336/244626instacron: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:34982025-09-03 09:51:13.32CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene
title Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene
spellingShingle Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene
Fioressi, Silvina Ethel
benzo[a]pyrene
benzo[e]pyrene
PAH
Cluster
title_short Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene
title_full Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene
title_fullStr Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene
title_full_unstemmed Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene
title_sort Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene
dc.creator.none.fl_str_mv Fioressi, Silvina Ethel
Binning, R. C.
Bacelo, Daniel Enrique
author Fioressi, Silvina Ethel
author_facet Fioressi, Silvina Ethel
Binning, R. C.
Bacelo, Daniel Enrique
author_role author
author2 Binning, R. C.
Bacelo, Daniel Enrique
author2_role author
author
dc.subject.none.fl_str_mv benzo[a]pyrene
benzo[e]pyrene
PAH
Cluster
topic benzo[a]pyrene
benzo[e]pyrene
PAH
Cluster
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Absorption and fluorescence emission spectra of the polycyclic aromatic hydrocarbons benzo[a]pyrene (BaP) and benzo[e]pyrene (BeP) in solution and adsorbed on silica have been obtained and compared to examine the spectroscopic effects of clustering. Molecular mechanics calculations with the UFF potential were done to optimize monomer, dimer and trimer geometries, and energy differences were determined by MP2/6-31G* calculations. Fluorescence emission spectra of adsorbed BeP and BaP display a red shift that progresses with increased loading, and the two differ in their photodegradation kinetics. The experimental and theoretical results are found to be consistent.
Fil: Fioressi, Silvina Ethel. Universidad de Belgrano. Facultad de Ciencias Exactas y Naturales. Departamento de Química; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
Fil: Binning, R. C.. Universidad Metropolitana; Venezuela
Fil: Bacelo, Daniel Enrique. Universidad Nacional de la Patagonia "San Juan Bosco"; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas; Argentina
description Absorption and fluorescence emission spectra of the polycyclic aromatic hydrocarbons benzo[a]pyrene (BaP) and benzo[e]pyrene (BeP) in solution and adsorbed on silica have been obtained and compared to examine the spectroscopic effects of clustering. Molecular mechanics calculations with the UFF potential were done to optimize monomer, dimer and trimer geometries, and energy differences were determined by MP2/6-31G* calculations. Fluorescence emission spectra of adsorbed BeP and BaP display a red shift that progresses with increased loading, and the two differ in their photodegradation kinetics. The experimental and theoretical results are found to be consistent.
publishDate 2008
dc.date.none.fl_str_mv 2008-03
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/11336/244626
Fioressi, Silvina Ethel; Binning, R. C.; Bacelo, Daniel Enrique; Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene; Elsevier Science; Chemical Physics Letters; 454; 4-6; 3-2008; 269-273
0009-2614
CONICET Digital
CONICET
url http://hdl.handle.net/11336/244626
identifier_str_mv Fioressi, Silvina Ethel; Binning, R. C.; Bacelo, Daniel Enrique; Effects of cluster formation on spectra of benzo[a]pyrene and benzo[e]pyrene; Elsevier Science; Chemical Physics Letters; 454; 4-6; 3-2008; 269-273
0009-2614
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/S0009261408001784
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.cplett.2008.02.007
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
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 13.13397

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