Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex

Autores
Oldani, Andres Nicolas; Ferrero, Juan Carlos; Pino, Gustavo Ariel
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The structure and reactivity of p-CrOH(NH3)2 and p-CrOH(H2O)(NH3) complexes were studied using mass-resolved one-colour resonance-enhanced multi-photon ionization and laser-induced fluorescence (LIF) spectroscopy together with DFT calculations. At the excitation energy of this work, the S1 state of p-CrOH(NH 3)2 shows a sub-nanosecond lifetime, as determined by time-resolved LIF spectra, as a consequence of a hydrogen transfer process that results in NH4(NH3) as a reaction product. Substitution of NH3 by H2O closes the reaction channel as evidenced by the absence of excited-state hydogen transfer (ESHT) reaction products, (H 3O(NH3) or NH4(H2O)) and results in a dramatic effect on the S1 lifetime of the p-CrOH(H 2O)(NH3) complex which rises to (12 ± 2) ns. According to density functional theory calculations, the most stable isomer of the p-CrOH(H2O)(NH3) complex is a cyclic structure, in which H2O acts as the H acceptor of the phenolic OH group (c-OH-H2O-NH3). However, the ESHT process is energetically disallowed upon electronic excitation.
Fil: Oldani, Andres Nicolas. 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: Ferrero, Juan Carlos. 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: 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
Materia
Structure
Van Der Waals Complex
Esht
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:11336/72398
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/72398
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complexOldani, Andres NicolasFerrero, Juan CarlosPino, Gustavo ArielStructureVan Der Waals ComplexEshthttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The structure and reactivity of p-CrOH(NH3)2 and p-CrOH(H2O)(NH3) complexes were studied using mass-resolved one-colour resonance-enhanced multi-photon ionization and laser-induced fluorescence (LIF) spectroscopy together with DFT calculations. At the excitation energy of this work, the S1 state of p-CrOH(NH 3)2 shows a sub-nanosecond lifetime, as determined by time-resolved LIF spectra, as a consequence of a hydrogen transfer process that results in NH4(NH3) as a reaction product. Substitution of NH3 by H2O closes the reaction channel as evidenced by the absence of excited-state hydogen transfer (ESHT) reaction products, (H 3O(NH3) or NH4(H2O)) and results in a dramatic effect on the S1 lifetime of the p-CrOH(H 2O)(NH3) complex which rises to (12 ± 2) ns. According to density functional theory calculations, the most stable isomer of the p-CrOH(H2O)(NH3) complex is a cyclic structure, in which H2O acts as the H acceptor of the phenolic OH group (c-OH-H2O-NH3). However, the ESHT process is energetically disallowed upon electronic excitation.Fil: Oldani, Andres Nicolas. 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: Ferrero, Juan Carlos. 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: 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; ArgentinaRoyal Society of Chemistry2009-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/72398Oldani, Andres Nicolas; Ferrero, Juan Carlos; Pino, Gustavo Ariel; Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 11; 44; 9-2009; 10409-104161463-9076CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1039/B916901Finfo:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2009/CP/b916901finfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-17T11:55:28Zoai:ri.conicet.gov.ar:11336/72398instacron: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:34982025-09-17 11:55:29.246CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex
title Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex
spellingShingle Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex
Oldani, Andres Nicolas
Structure
Van Der Waals Complex
Esht
title_short Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex
title_full Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex
title_fullStr Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex
title_full_unstemmed Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex
title_sort Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex
dc.creator.none.fl_str_mv Oldani, Andres Nicolas
Ferrero, Juan Carlos
Pino, Gustavo Ariel
author Oldani, Andres Nicolas
author_facet Oldani, Andres Nicolas
Ferrero, Juan Carlos
Pino, Gustavo Ariel
author_role author
author2 Ferrero, Juan Carlos
Pino, Gustavo Ariel
author2_role author
author
dc.subject.none.fl_str_mv Structure
Van Der Waals Complex
Esht
topic Structure
Van Der Waals Complex
Esht
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 structure and reactivity of p-CrOH(NH3)2 and p-CrOH(H2O)(NH3) complexes were studied using mass-resolved one-colour resonance-enhanced multi-photon ionization and laser-induced fluorescence (LIF) spectroscopy together with DFT calculations. At the excitation energy of this work, the S1 state of p-CrOH(NH 3)2 shows a sub-nanosecond lifetime, as determined by time-resolved LIF spectra, as a consequence of a hydrogen transfer process that results in NH4(NH3) as a reaction product. Substitution of NH3 by H2O closes the reaction channel as evidenced by the absence of excited-state hydogen transfer (ESHT) reaction products, (H 3O(NH3) or NH4(H2O)) and results in a dramatic effect on the S1 lifetime of the p-CrOH(H 2O)(NH3) complex which rises to (12 ± 2) ns. According to density functional theory calculations, the most stable isomer of the p-CrOH(H2O)(NH3) complex is a cyclic structure, in which H2O acts as the H acceptor of the phenolic OH group (c-OH-H2O-NH3). However, the ESHT process is energetically disallowed upon electronic excitation.
Fil: Oldani, Andres Nicolas. 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: Ferrero, Juan Carlos. 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: 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
description The structure and reactivity of p-CrOH(NH3)2 and p-CrOH(H2O)(NH3) complexes were studied using mass-resolved one-colour resonance-enhanced multi-photon ionization and laser-induced fluorescence (LIF) spectroscopy together with DFT calculations. At the excitation energy of this work, the S1 state of p-CrOH(NH 3)2 shows a sub-nanosecond lifetime, as determined by time-resolved LIF spectra, as a consequence of a hydrogen transfer process that results in NH4(NH3) as a reaction product. Substitution of NH3 by H2O closes the reaction channel as evidenced by the absence of excited-state hydogen transfer (ESHT) reaction products, (H 3O(NH3) or NH4(H2O)) and results in a dramatic effect on the S1 lifetime of the p-CrOH(H 2O)(NH3) complex which rises to (12 ± 2) ns. According to density functional theory calculations, the most stable isomer of the p-CrOH(H2O)(NH3) complex is a cyclic structure, in which H2O acts as the H acceptor of the phenolic OH group (c-OH-H2O-NH3). However, the ESHT process is energetically disallowed upon electronic excitation.
publishDate 2009
dc.date.none.fl_str_mv 2009-09
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/11336/72398
Oldani, Andres Nicolas; Ferrero, Juan Carlos; Pino, Gustavo Ariel; Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 11; 44; 9-2009; 10409-10416
1463-9076
CONICET Digital
CONICET
url http://hdl.handle.net/11336/72398
identifier_str_mv Oldani, Andres Nicolas; Ferrero, Juan Carlos; Pino, Gustavo Ariel; Effect of the intermolecular hydrogen bond conformation on the structure and reactivity of the p-cresol(H2O)(NH3) van der Waals complex; Royal Society of Chemistry; Physical Chemistry Chemical Physics; 11; 44; 9-2009; 10409-10416
1463-9076
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1039/B916901F
info:eu-repo/semantics/altIdentifier/url/https://pubs.rsc.org/en/content/articlelanding/2009/CP/b916901f
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
application/pdf
dc.publisher.none.fl_str_mv Royal Society of Chemistry
publisher.none.fl_str_mv Royal Society of Chemistry
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 13.001348

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