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- W4220836425 abstract "Experimental and theoretical results on the aqueous reactions of various substituted 1,4-bnzoquinone derivatives (2‑tert‑butyl‑, 2-methyl-, 2‑chloro-, 2,6-dichloro- and the unsubstituted 1,4-benzoquinone) are reported. The rate law of the process was confirmed to be first order with respect to the quinone, first order with respect to hydrogen peroxide, and inverse first order with respect to hydrogen ion, which is interpreted by a rate controlling reaction between the quinone and the mononegative hydroperoxide ion. Activation parameters are reported for each substituted quinone except for the 2‑tert‑butyl derivative, where the influence of parallel and consecutive processes made it impossible to determine these kinetic parameters with satisfactory precision. The trend of the activation parameters was interpreted by Hammett correlation. In the quantum chemical studies, the M06-L functional along with the 6–311+G(d,p) basis set was used to optimize the relevant structures including the transition states of the rate controlling step. The results of the theoretical calculations were in reasonable agreement with the experimental findings." @default.
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- W4220836425 date "2022-08-01" @default.
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- W4220836425 title "Substituent effects on the activation parameters of the reaction between 1,4-benzoquinones and hydrogen peroxide: A combined experimental and theoretical study" @default.
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- W4220836425 doi "https://doi.org/10.1016/j.molstruc.2022.132916" @default.
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