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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...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2020
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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. |
format | Online Article Text |
id | pubmed-7024176 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
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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