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

Jin Lin; Qiangsheng Sun; Wei Sun

doi:10.1039/D0RA08496D

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

Jin Lin,^ab Qiangsheng Sun^a and Wei Sun

*^a

Author affiliations

* Corresponding authors

^a State Key Laboratory for Oxo Synthesis and Selective Oxidation, Center for Excellence in Molecular Synthesis, Suzhou Research Institute of LICP, Lanzhou Institute of Chemical Physics (LICP), Chinese Academy of Sciences, Lanzhou 730000, P. R. China
E-mail: wsun@licp.cas.cn

^b University of Chinese Academy of Sciences, Beijing 100049, P. R. China

Abstract

The hydroxylation of hexane by two Fe^IVO 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^IVO complexes hold triplet ground states. The hydrogen atom abstraction (HAA) processes by both Fe^IVO 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.

Supplementary files

Article information

DOI: https://doi.org/10.1039/D0RA08496D
Article type: Paper
Submitted: 06 Oct 2020
Accepted: 08 Dec 2020
First published: 08 Jan 2021
This article is Open Access

Download Citation

RSC Adv., 2021,11, 2293-2297

Permissions

Request permissions

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

J. Lin, Q. Sun and W. Sun, RSC Adv., 2021, 11, 2293 DOI: 10.1039/D0RA08496D

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. You can use material from this article in other publications without requesting further permissions from the RSC, provided that the correct acknowledgement is given.

RSC Advances

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

Abstract

Supplementary files

Article information

Download Citation

Permissions

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

Social activity

Search articles by author

Spotlight

Advertisements