Issue 4, 2021
From the journal:

RSC Advances

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 Suna  and  Wei Sun ORCID logo *a  

* 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 FeIVO 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 FeIVO complexes hold triplet ground states. The hydrogen atom abstraction (HAA) processes by both FeIVO 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.

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

About
Cited by
Related
Download options Please wait...

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
Creative Commons BY license

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.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements