Density functional study on positively charged six-coordinate FeO2 porphyrin complex for a trigger of O2 dissociation-Reference-Cited by-同舟云学术

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Density functional study on positively charged six-coordinate FeO2 porphyrin complex for a trigger of O2 dissociation

Published:2016-01 Issue: Volume:643 Page:119-125
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Kitagawa Naohiro,Obata Masao,Oda Tatsuki

Funder

Grant-in-Aid for Scientific Research

Computational Materials Science Initiative (CMSI), Japan

JSPS Research Fellowships for Young Scientists

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference33 articles.

1. Equilibrium Geometries and Electronic Structure of Iron−Porphyrin Complexes: A Density Functional Study

2. Nature of the Fe−O2 Bonding in Oxy-Myoglobin: Effect of the Protein

3. Binding of CO, NO, and O2 to Heme by Density Functional and Multireference ab Initio Calculations

4. Electronic ground states and vibrational frequency shifts of diatomic ligands in heme adducts

Cited by 3 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Spin‐inversion mechanisms in O 2 binding to a model heme compound: A perspective from nonadiabatic wave packet calculations;Journal of Computational Chemistry;2020-08-25

2. Spin‐inversion mechanisms in O 2 binding to a model heme complex revisited by density function theory calculations;Journal of Computational Chemistry;2020-02-05

3. Obtaining the magnetic susceptibility of the heme complex from DFT calculations;AIP Advances;2016-09

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