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dc.creatorSamiee, Fereshteh-
dc.creatorPedron, Federico-
dc.creatorEstrin, Dario Ariel-
dc.creatorTrevani, Liliana-
dc.date2018-09-11T16:54:49Z-
dc.date2018-09-11T16:54:49Z-
dc.date2016-10-
dc.date2018-09-04T19:09:28Z-
dc.date.accessioned2019-04-29T15:54:55Z-
dc.date.available2019-04-29T15:54:55Z-
dc.identifierSamiee, Fereshteh; Pedron, Federico; 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-
dc.identifier1520-6106-
dc.identifierhttp://hdl.handle.net/11336/59086-
dc.identifierCONICET Digital-
dc.identifierCONICET-
dc.identifier.urihttp://rodna.bn.gov.ar:8080/jspui/handle/bnmm/305240-
dc.descriptionUV-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.-
dc.descriptionFil: Samiee, Fereshteh. University Of Ontario; Canadá-
dc.descriptionFil: Pedron, Federico. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales. Departamento de Química Inorgánica, Analítica y Química Física; Argentina-
dc.descriptionFil: 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-
dc.descriptionFil: Trevani, Liliana. University Of Ontario; Canadá-
dc.formatapplication/pdf-
dc.formatapplication/pdf-
dc.languageeng-
dc.publisherAmerican Chemical Society-
dc.relationinfo:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1021/acs.jpcb.6b07893-
dc.relationinfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.jpcb.6b07893-
dc.rightsinfo:eu-repo/semantics/restrictedAccess-
dc.rightshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/-
dc.sourcereponame:CONICET Digital (CONICET)-
dc.sourceinstname:Consejo Nacional de Investigaciones Científicas y Técnicas-
dc.sourceinstacron:CONICET-
dc.subjectDFT-
dc.subjectquinone-
dc.subjectOtras Ciencias Químicas-
dc.subjectCiencias Químicas-
dc.subjectCIENCIAS NATURALES Y EXACTAS-
dc.titleExperimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone-
dc.typeinfo:eu-repo/semantics/article-
dc.typeinfo:eu-repo/semantics/publishedVersion-
dc.typeinfo:ar-repo/semantics/articulo-
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