Matches in SemOpenAlex for { <https://semopenalex.org/work/W2034806638> ?p ?o ?g. }
- W2034806638 abstract "Calculations of alternative oxidation pathways of toluene and its ortho-substituted nitro derivatives by permanganate anion have been performed. The competition between methyl group and ring oxidation has been addressed. Acceptable results have been obtained using IEFPCM/B3LYP/6-31+G(d,p) calculations with zero-point (ZPC) and thermal corrections, as validated by comparison with the experimental data. It has been shown that ring oxidation reactions proceed via relatively early transition states that become quite unsymmetrical for reactions involving ortho-nitrosubstituted derivatives. Transition states for the hydrogen atom abstraction reactions, on the other hand, are late. All favored reactions are characterized by the Gibbs free energy of activation, ΔG≠, of about 25 kcal mol−1. Methyl group oxidations are exothermic by about 20 kcal mol−1 while ring oxidations are around thermoneutrality." @default.
- W2034806638 created "2016-06-24" @default.
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- W2034806638 date "2014-02-01" @default.
- W2034806638 modified "2023-09-27" @default.
- W2034806638 title "A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives" @default.
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- W2034806638 doi "https://doi.org/10.1007/s00894-014-2091-1" @default.
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