Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT study

Autores
Gomez Zavaglia, Andrea; Fausto, Rui
Año de publicación
2004
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Pyrrole (C4H5N) was embedded in low-temperature solid inert matrixes (argon, xenon; T = 9 K.) and both the monomer and low-order aggregates characterized by FTIR spectroscopy. The spectroscopic studies were complemented by extensive theoretical [DFT(B3LYP)/6-311++G(d,p)] structural and vibrational studies carried out for the monomer and their self-aggregates (up to four units). The calculated spectrum for monomeric pyrrole fits well those obtained immediately after deposition (at 9 K) of diluted matrixes, which can be prepared keeping the compound at low temperature before deposition and using low fluxes of the sublimate. Annealing of the matrixes to higher temperatures or increasing of the gaseous flux during deposition leads to aggregation, which can be easily recognized spectroscopically. On the basis of the theoretically predicted spectra for the monomer, dimer, trimers, and tetramers of pyrrole, assignments were proposed for the experimentally observed bands. It was also found that the formation of the hydrogen-bonded clusters shows a significant cooperativity effect, which was studied in detail and could be related with several structural and spectroscopic parameters. Infrared spectra of the pure solid compound at low temperatures in both amorphous and crystalline states were also studied and interpreted.
Fil: Gomez Zavaglia, Andrea. Universidad de Coimbra; Portugal. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Investigación y Desarrollo en Criotecnología de Alimentos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Criotecnología de Alimentos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Criotecnología de Alimentos; Argentina
Fil: Fausto, Rui. Universidad de Coimbra; Portugal
Materia
Pyrrole
Matrix isolation
Aggregation
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:11336/151924
Acceder
id CONICETDig_5a265c134e5e7a4a5e853bb46de09f2c
oai_identifier_str oai:ri.conicet.gov.ar:11336/151924
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT studyGomez Zavaglia, AndreaFausto, RuiPyrroleMatrix isolationAggregationhttps://purl.org/becyt/ford/2.11https://purl.org/becyt/ford/2Pyrrole (C4H5N) was embedded in low-temperature solid inert matrixes (argon, xenon; T = 9 K.) and both the monomer and low-order aggregates characterized by FTIR spectroscopy. The spectroscopic studies were complemented by extensive theoretical [DFT(B3LYP)/6-311++G(d,p)] structural and vibrational studies carried out for the monomer and their self-aggregates (up to four units). The calculated spectrum for monomeric pyrrole fits well those obtained immediately after deposition (at 9 K) of diluted matrixes, which can be prepared keeping the compound at low temperature before deposition and using low fluxes of the sublimate. Annealing of the matrixes to higher temperatures or increasing of the gaseous flux during deposition leads to aggregation, which can be easily recognized spectroscopically. On the basis of the theoretically predicted spectra for the monomer, dimer, trimers, and tetramers of pyrrole, assignments were proposed for the experimentally observed bands. It was also found that the formation of the hydrogen-bonded clusters shows a significant cooperativity effect, which was studied in detail and could be related with several structural and spectroscopic parameters. Infrared spectra of the pure solid compound at low temperatures in both amorphous and crystalline states were also studied and interpreted.Fil: Gomez Zavaglia, Andrea. Universidad de Coimbra; Portugal. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Investigación y Desarrollo en Criotecnología de Alimentos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Criotecnología de Alimentos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Criotecnología de Alimentos; ArgentinaFil: Fausto, Rui. Universidad de Coimbra; PortugalAmerican Chemical Society2004-08info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/151924Gomez Zavaglia, Andrea; Fausto, Rui; Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT study; American Chemical Society; Journal of Physical Chemistry A; 108; 34; 8-2004; 6953-69671089-56391463-9084CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp048118finfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp048118finfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:36:39Zoai:ri.conicet.gov.ar:11336/151924instacron: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 09:36:39.895CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT study
title Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT study
spellingShingle Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT study
Gomez Zavaglia, Andrea
Pyrrole
Matrix isolation
Aggregation
title_short Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT study
title_full Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT study
title_fullStr Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT study
title_full_unstemmed Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT study
title_sort Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT study
dc.creator.none.fl_str_mv Gomez Zavaglia, Andrea
Fausto, Rui
author Gomez Zavaglia, Andrea
author_facet Gomez Zavaglia, Andrea
Fausto, Rui
author_role author
author2 Fausto, Rui
author2_role author
dc.subject.none.fl_str_mv Pyrrole
Matrix isolation
Aggregation
topic Pyrrole
Matrix isolation
Aggregation
purl_subject.fl_str_mv https://purl.org/becyt/ford/2.11
https://purl.org/becyt/ford/2
dc.description.none.fl_txt_mv Pyrrole (C4H5N) was embedded in low-temperature solid inert matrixes (argon, xenon; T = 9 K.) and both the monomer and low-order aggregates characterized by FTIR spectroscopy. The spectroscopic studies were complemented by extensive theoretical [DFT(B3LYP)/6-311++G(d,p)] structural and vibrational studies carried out for the monomer and their self-aggregates (up to four units). The calculated spectrum for monomeric pyrrole fits well those obtained immediately after deposition (at 9 K) of diluted matrixes, which can be prepared keeping the compound at low temperature before deposition and using low fluxes of the sublimate. Annealing of the matrixes to higher temperatures or increasing of the gaseous flux during deposition leads to aggregation, which can be easily recognized spectroscopically. On the basis of the theoretically predicted spectra for the monomer, dimer, trimers, and tetramers of pyrrole, assignments were proposed for the experimentally observed bands. It was also found that the formation of the hydrogen-bonded clusters shows a significant cooperativity effect, which was studied in detail and could be related with several structural and spectroscopic parameters. Infrared spectra of the pure solid compound at low temperatures in both amorphous and crystalline states were also studied and interpreted.
Fil: Gomez Zavaglia, Andrea. Universidad de Coimbra; Portugal. Provincia de Buenos Aires. Gobernación. Comisión de Investigaciones Científicas. Centro de Investigación y Desarrollo en Criotecnología de Alimentos. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Investigación y Desarrollo en Criotecnología de Alimentos. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Investigación y Desarrollo en Criotecnología de Alimentos; Argentina
Fil: Fausto, Rui. Universidad de Coimbra; Portugal
description Pyrrole (C4H5N) was embedded in low-temperature solid inert matrixes (argon, xenon; T = 9 K.) and both the monomer and low-order aggregates characterized by FTIR spectroscopy. The spectroscopic studies were complemented by extensive theoretical [DFT(B3LYP)/6-311++G(d,p)] structural and vibrational studies carried out for the monomer and their self-aggregates (up to four units). The calculated spectrum for monomeric pyrrole fits well those obtained immediately after deposition (at 9 K) of diluted matrixes, which can be prepared keeping the compound at low temperature before deposition and using low fluxes of the sublimate. Annealing of the matrixes to higher temperatures or increasing of the gaseous flux during deposition leads to aggregation, which can be easily recognized spectroscopically. On the basis of the theoretically predicted spectra for the monomer, dimer, trimers, and tetramers of pyrrole, assignments were proposed for the experimentally observed bands. It was also found that the formation of the hydrogen-bonded clusters shows a significant cooperativity effect, which was studied in detail and could be related with several structural and spectroscopic parameters. Infrared spectra of the pure solid compound at low temperatures in both amorphous and crystalline states were also studied and interpreted.
publishDate 2004
dc.date.none.fl_str_mv 2004-08
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/11336/151924
Gomez Zavaglia, Andrea; Fausto, Rui; Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT study; American Chemical Society; Journal of Physical Chemistry A; 108; 34; 8-2004; 6953-6967
1089-5639
1463-9084
CONICET Digital
CONICET
url http://hdl.handle.net/11336/151924
identifier_str_mv Gomez Zavaglia, Andrea; Fausto, Rui; Self-aggregation in pyrrole: Matrix isolation, solid state infrared spectroscopy, and DFT study; American Chemical Society; Journal of Physical Chemistry A; 108; 34; 8-2004; 6953-6967
1089-5639
1463-9084
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp048118f
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/jp048118f
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
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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
_version_ 1844613151816941568
score 13.070432

Publicaciones similares