Quantum dynamics simulations of the thermal and light-induced high-spin to low-spin relaxation in Fe(bpy)<sub>3</sub> and Fe(mtz)<sub>6</sub>-Reference-Cited by-同舟云学术

Quantum dynamics simulations of the thermal and light-induced high-spin to low-spin relaxation in Fe(bpy)₃ and Fe(mtz)₆

Published:2022 Issue: Volume:237 Page:93-107
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Alías-Rodríguez Marc¹²,Huix-Rotllant Miquel²,de Graaf Coen¹³^ORCID

Affiliation:

1. Departament de Química Física i Inorgànica, Universitat Rovira i Virgili, Marcellí Domingo, 143007 Tarragona, Catalunya, Spain

2. Aix-Marseille Univ, CNRS, ICR, Marseille, France

3. ICREA, Passeig Lluís Companys 23, Barcelona, Spain

Abstract

We present a theoretical study of thermal and light-induced high-to-low spin crossover in prototypical Fe(ii) complexes. We have computed the transfer rate of the HS state thermal relaxation at several time scales in two different iron complexes.

Funder

Ministerio de Ciencia Tecnología y Telecomunicaciones

Agence Nationale de la Recherche

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/FD/D2FD00027J

Reference30 articles.

1. An Organic Spin Crossover Material in Water from a Covalently Linked Radical Dyad

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5. Spin crossover in iron(III) complexes

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