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Open AccessArticle

The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation

Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Cubo 14C, Via P. Bucci, 87036 Arcavacata di Rende, CS, Italy
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Academic Editor: Sérgio F. Sousa
Molecules 2020, 25(2), 328; https://doi.org/10.3390/molecules25020328
Received: 10 December 2019 / Revised: 7 January 2020 / Accepted: 10 January 2020 / Published: 14 January 2020
(This article belongs to the Special Issue Structure and Function of Metalloenzymes)
The oxidative decarboxylation of the iron(II) α-hydroxy acid (mandelic acid) complex model, biomimetic of Rieske dioxygenase, has been investigated at the density functional level. The explored mechanism sheds light on the role of the α-hydroxyl group on the dioxygen activation. The potential energy surfaces have been explored in different electronic spin states. The rate-determining step of the process is the proton transfer. The oxidative decarboxylation preferentially takes place on the quintet state. View Full-Text
Keywords: nonheme biomimetic; potential energy surface; density functional theory; oxidative decarboxylation nonheme biomimetic; potential energy surface; density functional theory; oxidative decarboxylation
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Parise, A.; Muraca, M.C.; Russo, N.; Toscano, M.; Marino, T. The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation. Molecules 2020, 25, 328.

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