Theoretical and experimental interpretations of phenol oxidation by the hydroxyl radical |
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| Authors: | J. Morales-Roque, M. Carrillo-C rdenas, N. Jayanthi, J. Cruz,T. Pandiyan |
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| Affiliation: | aFacultad de Química, Universidad Nacional Autónoma de México, Ciudad Universitaria, México DF 04510, Mexico;bDivisión de Ingenería en Informatica, Universidad Politecnica del Valle de México, Av. Mexiquense, Tultitlan, Estado de México CP 54910, Mexico;cCentro de Investigaciones Químicas, Universidad Autónoma del Estado de Hidalgo, Unidad Universitaria, CP 42184 Pachuca-Hidalgo, Mexico |
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| Abstract: | Phenol oxidation by  OH radicals produced by the Fenton reaction was studied and the oxidation process was monitored by the UV–visible, 13C NMR and LC techniques. The results show that benzoquinone is formed. In the NMR and LC experiments, since the peaks corresponding to isomers ortho and para- benzoquinones are unresolved, DFT was used to determine the branching ratios of the isomers formation that coincides with their ΔG values (ortho > para > meta): 72% for ortho, 23% for para and 5.0% for meta. Furthermore, the energy profile of the OH attack at ortho is quite similar to that at the para position while the meta position attack is less favored by 2.0 kcal/mol. |
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| Keywords: | Phenol oxidation OH radical DFT studies Benzoquinones Fenton reaction |
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