Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone
- Autores
- Samiee, Fereshteh; Pedron, Federico Nicolás; Estrin, Dario Ariel; Trevani, Liliana
- Año de publicación
- 2016
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- UV-visible spectroscopic studies of aqueous hydroquinone (HQ) and 1,4-benzoquinone (BQ) have been carried out along with classical molecular dynamics (MD) and quantum calculations. The experimental results confirmed that HQ is stable in hot compressed water up to at least 523 K at 70 bar, but BQ decomposes at temperatures lower than 373 K, leading to the formation of HQ and other nonabsorbing products. Even though benzoquinone is not stable, our study significantly extended the temperature range of other spectroscopic studies, and the spectra of HQ up to 523 K can still be useful for other studies, particularly those related to organic species in deep ocean hydrothermal vents. Classical MD simulations at high temperatures show, as expected, a weakening of the solute-solvent H-bonding interactions. The dependence of the maximum absorption of BQ on temperature was also analyzed, although a significant degree of decomposition was observed in the time frame of our experiments. The shift of the maximum absorption peak of BQ with temperature was consistent with time-dependent density functional theory calculations.
Fil: Samiee, Fereshteh. University Of Ontario; Canadá
Fil: Pedron, Federico Nicolás. 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. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina
Fil: Estrin, Dario Ariel. 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. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina
Fil: Trevani, Liliana. University Of Ontario; Canadá - Materia
-
Dft
Quinone - Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/59086
Ver los metadatos del registro completo
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Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-BenzoquinoneSamiee, FereshtehPedron, Federico NicolásEstrin, Dario ArielTrevani, LilianaDftQuinonehttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1UV-visible spectroscopic studies of aqueous hydroquinone (HQ) and 1,4-benzoquinone (BQ) have been carried out along with classical molecular dynamics (MD) and quantum calculations. The experimental results confirmed that HQ is stable in hot compressed water up to at least 523 K at 70 bar, but BQ decomposes at temperatures lower than 373 K, leading to the formation of HQ and other nonabsorbing products. Even though benzoquinone is not stable, our study significantly extended the temperature range of other spectroscopic studies, and the spectra of HQ up to 523 K can still be useful for other studies, particularly those related to organic species in deep ocean hydrothermal vents. Classical MD simulations at high temperatures show, as expected, a weakening of the solute-solvent H-bonding interactions. The dependence of the maximum absorption of BQ on temperature was also analyzed, although a significant degree of decomposition was observed in the time frame of our experiments. The shift of the maximum absorption peak of BQ with temperature was consistent with time-dependent density functional theory calculations.Fil: Samiee, Fereshteh. University Of Ontario; CanadáFil: Pedron, Federico Nicolás. 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. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; ArgentinaFil: Estrin, Dario Ariel. 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. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; ArgentinaFil: Trevani, Liliana. University Of Ontario; CanadáAmerican Chemical Society2016-10info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/59086Samiee, Fereshteh; Pedron, Federico Nicolás; Estrin, Dario Ariel; Trevani, Liliana; Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone; American Chemical Society; Journal of Physical Chemistry B; 120; 40; 10-2016; 10547-105521520-6106CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jpcb.6b07893info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcb.6b07893info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:40:36Zoai:ri.conicet.gov.ar:11336/59086instacron: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 09:40:36.634CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone |
title |
Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone |
spellingShingle |
Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone Samiee, Fereshteh Dft Quinone |
title_short |
Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone |
title_full |
Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone |
title_fullStr |
Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone |
title_full_unstemmed |
Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone |
title_sort |
Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone |
dc.creator.none.fl_str_mv |
Samiee, Fereshteh Pedron, Federico Nicolás Estrin, Dario Ariel Trevani, Liliana |
author |
Samiee, Fereshteh |
author_facet |
Samiee, Fereshteh Pedron, Federico Nicolás Estrin, Dario Ariel Trevani, Liliana |
author_role |
author |
author2 |
Pedron, Federico Nicolás Estrin, Dario Ariel Trevani, Liliana |
author2_role |
author author author |
dc.subject.none.fl_str_mv |
Dft Quinone |
topic |
Dft Quinone |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
UV-visible spectroscopic studies of aqueous hydroquinone (HQ) and 1,4-benzoquinone (BQ) have been carried out along with classical molecular dynamics (MD) and quantum calculations. The experimental results confirmed that HQ is stable in hot compressed water up to at least 523 K at 70 bar, but BQ decomposes at temperatures lower than 373 K, leading to the formation of HQ and other nonabsorbing products. Even though benzoquinone is not stable, our study significantly extended the temperature range of other spectroscopic studies, and the spectra of HQ up to 523 K can still be useful for other studies, particularly those related to organic species in deep ocean hydrothermal vents. Classical MD simulations at high temperatures show, as expected, a weakening of the solute-solvent H-bonding interactions. The dependence of the maximum absorption of BQ on temperature was also analyzed, although a significant degree of decomposition was observed in the time frame of our experiments. The shift of the maximum absorption peak of BQ with temperature was consistent with time-dependent density functional theory calculations. Fil: Samiee, Fereshteh. University Of Ontario; Canadá Fil: Pedron, Federico Nicolás. 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. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina Fil: Estrin, Dario Ariel. 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. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina Fil: Trevani, Liliana. University Of Ontario; Canadá |
description |
UV-visible spectroscopic studies of aqueous hydroquinone (HQ) and 1,4-benzoquinone (BQ) have been carried out along with classical molecular dynamics (MD) and quantum calculations. The experimental results confirmed that HQ is stable in hot compressed water up to at least 523 K at 70 bar, but BQ decomposes at temperatures lower than 373 K, leading to the formation of HQ and other nonabsorbing products. Even though benzoquinone is not stable, our study significantly extended the temperature range of other spectroscopic studies, and the spectra of HQ up to 523 K can still be useful for other studies, particularly those related to organic species in deep ocean hydrothermal vents. Classical MD simulations at high temperatures show, as expected, a weakening of the solute-solvent H-bonding interactions. The dependence of the maximum absorption of BQ on temperature was also analyzed, although a significant degree of decomposition was observed in the time frame of our experiments. The shift of the maximum absorption peak of BQ with temperature was consistent with time-dependent density functional theory calculations. |
publishDate |
2016 |
dc.date.none.fl_str_mv |
2016-10 |
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/11336/59086 Samiee, Fereshteh; Pedron, Federico Nicolás; Estrin, Dario Ariel; Trevani, Liliana; Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone; American Chemical Society; Journal of Physical Chemistry B; 120; 40; 10-2016; 10547-10552 1520-6106 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/59086 |
identifier_str_mv |
Samiee, Fereshteh; Pedron, Federico Nicolás; Estrin, Dario Ariel; Trevani, Liliana; Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone; American Chemical Society; Journal of Physical Chemistry B; 120; 40; 10-2016; 10547-10552 1520-6106 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/acs.jpcb.6b07893 info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcb.6b07893 |
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 |
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1844613285020696576 |
score |
13.070432 |