The results indicate that the attack is far less favorable if the aniline ring is deprotonated. 24, p. 5941. We selected 4‐methoxyacetophenone (34‐MAP, Ered=1.71 V)21 as a model sensitizer.
35, no. 7, p. 1407.
. Products resulting from radical coupling at the aniline‐N position have been reported for the oxidation of sulfamethazine.5. Structures are shown with spin densities (isovalue 0.02 e Å−3).
Detailed reaction mechanism of the open‐shell rearrangement: DFT calculations indicated that for , an aromatic nucleophilic substitution at the oxidized aniline ring is kinetically possible (ΔG≠=8 kcal mol−1). Surwade, S.P., Dua, V., Manohar, N., Manohar, S.K., Beck, E., and Ferraris, J.P., Synth. The present study provides an estimate of the single‐electron oxidation potential of sulfadiazine, which we calculate to be 1.09 V. Hence, sulfadiazine and congeners can be oxidized by common environmental oxidants, such as 3DOM or CO3.−. Direct protonation of water is likely insignificant at ambient pH for most of the species encountered here, but may further contribute to the deprotonation rate associated with pKa,2. 3.0 Unported Licence. For the deprotonation at NH2 by OH−, we can compare to experimental rates of analogous compounds: SA. 2008, vol. 2, Prague, 16206, Czech Republic, You can also search for this author in
Deprotonation rates, catalyzed by HO− (kdp), are assumed to be close to the diffusion controlled limit.
43, no. 2, pp. Photoinduced electron transfer interaction of anthraquinones with aniline quenchers: Influence of methyl substitution in aniline donors.
In laboratory studies, model triplet sensitizers are typically employed as proxies for the complex mixture of DOM found in the environment. Although there are many alternative oxidation potential data, there has been little systematic analysis of the relevance, reliability, and consistency of the data obtained by different methods. We chose this functional based on its good performance for barrier heights32, 33 and radical–nonradical interactions,34, 35 including 2‐center‐3‐electron interactions, and problems involving the self‐interaction error (SIE),33–36 as species exhibiting such situations were encountered in the present study. Neorg. N Below are some classes of its reactions.
1, p. 194. The Lewis structures were chosen to accommodate the observed spin densities.
The barriers found for nucleophilic attack are drastically lowered compared to the corresponding closed‐shell compound, and this may provoke further studies of the electrophilicity of single‐electron oxidized aromatics in aqueous solution.
2, p. 662. Huang, Y.-F. and Lin, C.-W., Polym. b) Reactivity of oxidized dialkylanilines with nucleophiles in acetonitrile.14. Free energies are calculated with ROMPW1K/aug‐cc‐pVTZ//ROMPW1K/6‐31+G(d,p) and the SMD aqueous solvation model.
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