Issue 22, 2011
From the journal:

Physical Chemistry Chemical Physics

A multi-scale approach to spin crossover in Fe(ii) compounds†

Marcel Swart,*ab   Mireia Güella  and  Miquel Solàa  

* Corresponding authors

a Institut de Química Computacional and Departament de Química, Universitat de Girona, Campus Montilivi, 17071 Girona, Spain

b Institució Catalana de Recerca i Estudis Avançats (ICREA), Pg. Lluís Companys 23, 08010 Barcelona, Spain
E-mail: marcel.swart@icrea.cat

Abstract

We report here for the first time a multi-scale study on the concept of spin-crossover compounds, which integrates improved density functionals, a polarizable force field and hybrid QM/MM calculations. This multi-scale setup is applied to the temperature dependence of spin states of a Fe(II) compound with trispyrazolylborate ligands that exhibits spin-crossover. Our study shows a transition temperature of around 290 K, which is in perfect agreement with experimental results. Moreover, based on our data we provide the origin of why spin transition occurs in this iron-compound: it results directly from spin-state changes in the iron-compound that lead to more favourable electrostatic interactions for the high-spin state.

Graphical abstract: A multi-scale approach to spin crossover in Fe(ii) compounds

About
Cited by
Related
Download options Please wait...

Supplementary files

Article information

DOI
https://doi.org/10.1039/C1CP20646J
Article type
Paper
Submitted
07 Mar 2011
Accepted
22 Mar 2011
First published
19 Apr 2011

Phys. Chem. Chem. Phys., 2011,13, 10449-10456

Permissions

Request permissions

A multi-scale approach to spin crossover in Fe(II) compounds

M. Swart, M. Güell and M. Solà, Phys. Chem. Chem. Phys., 2011, 13, 10449 DOI: 10.1039/C1CP20646J

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements