DFT insight into axial ligand effects on electronic structure and mechanistic reactivity of oxoiron(iv) porphyrin-Reference-Cited by-同舟云学术

DFT insight into axial ligand effects on electronic structure and mechanistic reactivity of oxoiron(iv) porphyrin

Published:2020 Issue:21 Volume:22 Page:12173-12179
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Ma Zhifeng¹²³⁴⁵^ORCID,Nakatani Naoki¹²³⁴⁵^ORCID,Fujii Hiroshi¹⁶⁷⁸⁵,Hada Masahiko¹²³⁴⁵^ORCID

Affiliation:

1. Department of Chemistry

2. Graduate School of Science

3. Tokyo Metropolitan University

4. Hachioji

5. Japan

6. Graduate School of Humanities and Science

7. Nara Women's University

8. Nara

Abstract

The nature of axial ligand effects is revealed by density functional theory calculations, the ability of axial ligand bound to iron is strong, and the reaction is more reactive.

Funder

Ministry of Education, Culture, Sports, Science and Technology

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2020/CP/D0CP01867H

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