Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone

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 dec...

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Autores principales:	Estrin, Dario Ariel, Trevani, Liliana Noemí
Publicado:	2016
Materias:	Chemical bonds Hot springs Molecular dynamics Phenols Spectroscopic analysis Classical molecular dynamics Degree of decomposition H-bonding interaction Hot compressed water Quantum calculation Spectroscopic studies Time dependent density functional theory calculations UV-Visible spectra Density functional theory
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v120_n40_p10547_Samiee http://hdl.handle.net/20.500.12110/paper_15206106_v120_n40_p10547_Samiee
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_15206106_v120_n40_p10547_Samiee
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spelling	paper:paper_15206106_v120_n40_p10547_Samiee2023-06-08T16:19:11Z Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone Estrin, Dario Ariel Trevani, Liliana Noemí Chemical bonds Hot springs Molecular dynamics Phenols Spectroscopic analysis Classical molecular dynamics Degree of decomposition H-bonding interaction Hot compressed water Quantum calculation Spectroscopic studies Time dependent density functional theory calculations UV-Visible spectra Density functional theory 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. © 2016 American Chemical Society. Fil:Estrin, D.A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Trevani, L. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2016 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v120_n40_p10547_Samiee http://hdl.handle.net/20.500.12110/paper_15206106_v120_n40_p10547_Samiee
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Chemical bonds Hot springs Molecular dynamics Phenols Spectroscopic analysis Classical molecular dynamics Degree of decomposition H-bonding interaction Hot compressed water Quantum calculation Spectroscopic studies Time dependent density functional theory calculations UV-Visible spectra Density functional theory
spellingShingle	Chemical bonds Hot springs Molecular dynamics Phenols Spectroscopic analysis Classical molecular dynamics Degree of decomposition H-bonding interaction Hot compressed water Quantum calculation Spectroscopic studies Time dependent density functional theory calculations UV-Visible spectra Density functional theory Estrin, Dario Ariel Trevani, Liliana Noemí Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone
topic_facet	Chemical bonds Hot springs Molecular dynamics Phenols Spectroscopic analysis Classical molecular dynamics Degree of decomposition H-bonding interaction Hot compressed water Quantum calculation Spectroscopic studies Time dependent density functional theory calculations UV-Visible spectra Density functional theory
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. © 2016 American Chemical Society.
author	Estrin, Dario Ariel Trevani, Liliana Noemí
author_facet	Estrin, Dario Ariel Trevani, Liliana Noemí
author_sort	Estrin, Dario Ariel
title	Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone
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
publishDate	2016
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v120_n40_p10547_Samiee http://hdl.handle.net/20.500.12110/paper_15206106_v120_n40_p10547_Samiee
work_keys_str_mv	AT estrindarioariel experimentalandtheoreticalstudyofthehightemperatureuvvisiblespectraofaqueoushydroquinoneand14benzoquinone AT trevanililiananoemi experimentalandtheoreticalstudyofthehightemperatureuvvisiblespectraofaqueoushydroquinoneand14benzoquinone
_version_	1768545572374970368

Experimental and Theoretical Study of the High-Temperature UV-Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone

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