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

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...

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Autores principales: Parise, Angela, Muraca, Maria Costanza, Russo, Nino, Toscano, Marirosa, Marino, Tiziana
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7024176/
https://www.ncbi.nlm.nih.gov/pubmed/31947511
http://dx.doi.org/10.3390/molecules25020328
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author Parise, Angela
Muraca, Maria Costanza
Russo, Nino
Toscano, Marirosa
Marino, Tiziana
author_facet Parise, Angela
Muraca, Maria Costanza
Russo, Nino
Toscano, Marirosa
Marino, Tiziana
author_sort Parise, Angela
collection PubMed
description 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.
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spelling pubmed-70241762020-03-19 The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation Parise, Angela Muraca, Maria Costanza Russo, Nino Toscano, Marirosa Marino, Tiziana Molecules Article 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. MDPI 2020-01-14 /pmc/articles/PMC7024176/ /pubmed/31947511 http://dx.doi.org/10.3390/molecules25020328 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Parise, Angela
Muraca, Maria Costanza
Russo, Nino
Toscano, Marirosa
Marino, Tiziana
The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation
title The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation
title_full The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation
title_fullStr The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation
title_full_unstemmed The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation
title_short The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation
title_sort generation of the oxidant agent of a mononuclear nonheme fe(ii) biomimetic complex by oxidative decarboxylation. a dft investigation
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7024176/
https://www.ncbi.nlm.nih.gov/pubmed/31947511
http://dx.doi.org/10.3390/molecules25020328
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