INQUIMAE   12526
INSTITUTO DE QUIMICA, FISICA DE LOS MATERIALES, MEDIOAMBIENTE Y ENERGIA
Unidad Ejecutora - UE
artículos
Título:
Experimental and Theoretical Study of the High-Temperature UV–Visible Spectra of Aqueous Hydroquinone and 1,4-Benzoquinone
Autor/es:
ESTRIN, DARIO A.; SAMIEE, FERESHTEH; TREVANI, LILIANA; PEDRON, FEDERICO N.
Revista:
JOURNAL OF PHYSICAL CHEMISTRY B - (Print)
Editorial:
AMER CHEMICAL SOC
Referencias:
Lugar: Washington; Año: 2016 vol. 120 p. 10547 - 10547
ISSN:
1520-6106
Resumen:
UV−visible spectroscopic studies of aqueoushydroquinone (HQ) and 1,4-benzoquinone (BQ) have beencarried out along with classical molecular dynamics (MD) andquantum calculations. The experimental results confirmed thatHQ is stable in hot compressed water up to at least 523 K at 70bar, but BQ decomposes at temperatures lower than 373 K,leading to the formation of HQ and other nonabsorbingproducts. Even though benzoquinone is not stable, our studysignificantly extended the temperature range of other spectro-scopic studies, and the spectra of HQ up to 523 K can still beuseful for other studies, particularly those related to organicspecies in deep ocean hydrothermal vents. Classical MDsimulations at high temperatures show, as expected, a weakeningof the solute−solvent H-bonding interactions. The dependenceof 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.