A DFT study on the C–H oxidation reactivity of Fe(iv)–oxo species with N4/N5 ligands derived from l-proline

The hydroxylation of hexane by two Fe(IV)O complexes bearing a pentadentate ligand (N5, Pro3Py) and a tetradentate ligand (N4, Pro2PyBn) derived from l-proline was studied by DFT calculations. Theoretical results predict that both Fe(IV)O complexes hold triplet ground states. The hydrogen atom abstr...

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Detalles Bibliográficos
Autores principales: Lin, Jin, Sun, Qiangsheng, Sun, Wei
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2021
Materias:
Chemistry
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693871/
https://www.ncbi.nlm.nih.gov/pubmed/35424189
http://dx.doi.org/10.1039/d0ra08496d
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author Lin, Jin
Sun, Qiangsheng
Sun, Wei
author_facet Lin, Jin
Sun, Qiangsheng
Sun, Wei
author_sort Lin, Jin
collection PubMed
description The hydroxylation of hexane by two Fe(IV)O complexes bearing a pentadentate ligand (N5, Pro3Py) and a tetradentate ligand (N4, Pro2PyBn) derived from l-proline was studied by DFT calculations. Theoretical results predict that both Fe(IV)O complexes hold triplet ground states. The hydrogen atom abstraction (HAA) processes by both Fe(IV)O species proceed through a two-state reactivity, thus indicating that HAA occurs via a low-barrier quintet surface. Beyond the conventional rebound step, the dissociation path is also calculated and is found to potentially occur after HAA.
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spelling pubmed-86938712022-04-13 A DFT study on the C–H oxidation reactivity of Fe(iv)–oxo species with N4/N5 ligands derived from l-proline Lin, Jin Sun, Qiangsheng Sun, Wei RSC Adv Chemistry The hydroxylation of hexane by two Fe(IV)O complexes bearing a pentadentate ligand (N5, Pro3Py) and a tetradentate ligand (N4, Pro2PyBn) derived from l-proline was studied by DFT calculations. Theoretical results predict that both Fe(IV)O complexes hold triplet ground states. The hydrogen atom abstraction (HAA) processes by both Fe(IV)O species proceed through a two-state reactivity, thus indicating that HAA occurs via a low-barrier quintet surface. Beyond the conventional rebound step, the dissociation path is also calculated and is found to potentially occur after HAA. The Royal Society of Chemistry 2021-01-08 /pmc/articles/PMC8693871/ /pubmed/35424189 http://dx.doi.org/10.1039/d0ra08496d Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Lin, Jin
Sun, Qiangsheng
Sun, Wei
A DFT study on the C–H oxidation reactivity of Fe(iv)–oxo species with N4/N5 ligands derived from l-proline
title A DFT study on the C–H oxidation reactivity of Fe(iv)–oxo species with N4/N5 ligands derived from l-proline
title_full A DFT study on the C–H oxidation reactivity of Fe(iv)–oxo species with N4/N5 ligands derived from l-proline
title_fullStr A DFT study on the C–H oxidation reactivity of Fe(iv)–oxo species with N4/N5 ligands derived from l-proline
title_full_unstemmed A DFT study on the C–H oxidation reactivity of Fe(iv)–oxo species with N4/N5 ligands derived from l-proline
title_short A DFT study on the C–H oxidation reactivity of Fe(iv)–oxo species with N4/N5 ligands derived from l-proline
title_sort dft study on the c–h oxidation reactivity of fe(iv)–oxo species with n4/n5 ligands derived from l-proline
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8693871/
https://www.ncbi.nlm.nih.gov/pubmed/35424189
http://dx.doi.org/10.1039/d0ra08496d
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