Modeling magnetic interactions in high-valent trinuclear [Mn3(IV)O4]4+ complexes through highly compressed multi-configurational wave functions-Reference-Cited by-同舟云学术

Modeling magnetic interactions in high-valent trinuclear [Mn3(IV)O4]4+ complexes through highly compressed multi-configurational wave functions

Published:2021 Issue:35 Volume:23 Page:19766-19780
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Li Manni Giovanni¹^ORCID

Affiliation:

1. Department of Electronic Structure Theory, Max Planck Institute for Solid State Research, Heisenbergstraße 1, 70569 Stuttgart, Germany

Abstract

In this work we apply a novel quantum chemical framework to rationalize the low-energy electronic spectrum and the magnetic properties of an homo-valent trinuclear [Mn3(IV)O4]4+ model of the oxygen-evolving center in photosystem II.

Funder

Max-Planck-Gesellschaft

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP03259C

Reference83 articles.

1. Assembly of high-valent oxomanganese clusters in aqueous solution. Redox equilibrium of water-stable Mn3O44+ and Mn2O23+ complexes

2. Types of Valence

3. Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes

4. Architecture of the Photosynthetic Oxygen-Evolving Center

5. Magnetic Interactions in Molecules and Highly Correlated Materials: Physical Content, Analytical Derivation, and Rigorous Extraction of Magnetic Hamiltonians

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