Exploring the computational design of anionic spin-crossover systems-Reference-Cited by-同舟云学术

Exploring the computational design of anionic spin-crossover systems

Published:2023 Issue:1 Volume:10 Page:250-258
ISSN:2052-1553
Container-title:Inorganic Chemistry Frontiers
language:en
Short-container-title:Inorg. Chem. Front.

Author:

Navarro Laia¹^ORCID,Cirera Jordi¹^ORCID

Affiliation:

1. Departament de Química Inorgànica i Orgànica and Institut de Recerca de Química Teòrica i Computacional, Universitat de Barcelona, Diagonal 645, 08028 Barcelona, Spain

Abstract

In this work, we present a systematic study of the computer assisted ligand design for the anionic spin-crossover systems based on the [Fe(OEt-L1-pH)(NCS)3]− molecule, aiming to achieve a high degree of tuning of its transition temperature (T1/2).

Funder

Ministerio de Ciencia e Innovación

Publisher

Royal Society of Chemistry (RSC)

Subject

Inorganic Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2023/QI/D2QI02163C

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