Document type
Journal articles
Document subtype
Full paper
Title
Spin Crossover in 3D Metal Centers Binding Halide-Containing Ligands: Magnetism, Structure and Computational Studies
Participants in the publication
Paulo N. Martinho (Author)
Dep. Química e Bioquímica
BioISI
Frederico F. Martins (Author)
Nuno A. G. Bandeira (Author)
Dep. Química e Bioquímica
BioISI
Maria José Calhorda (Author)
BioISI
Summary
The capability of a given substance to change its spin state by the action of a stimulus, such as a change in temperature, is by itself a very challenging property. Its interest is increased by the potential applications and the need to find sustainable functional materials. 3D transition metal complexes, mainly with octahedral geometry, display this property when coordinated to particular sets of ligands. The prediction of this behavior has been attempted by many authors. It is, however, made very difficult because spin crossover (SCO), as it is called, occurs most often in the solid state, where besides complexes, counter ions, and solvents are also present in many cases. Intermolecular interactions definitely play a major role in SCO. In this review, we decided to analyze SCO in mono- and binuclear transition metal complexes containing halogens as ligands or as substituents of the ligands. The aim was to try and find trends in the properties which might be correlated to halogen substitution patterns. Besides a revision of the properties, we analyzed structures and other information. We also tried to build a simple model to run Density Functional Theory (DFT) calculations and calculate several parameters hoping to find correlations between calculated indices and SCO data. Although there are many experimental studies and single-crystal X-ray diffraction structures, there are only few examples with the F, Cl, Br and series. When their intermolecular interactions were not very different, T-1/2 (temperature with 50% high spin and 50% low spin states) usually increased with the calculated ligand field parameter (Delta(oct)) within a given family. A way to predict SCO remains elusive.
Date of Publication
2020-03-23
Where published
Sustainability
Publication Identifiers
ISSN - 2071-1050
Publisher
MDPI AG
Document Identifiers
DOI -
https://doi.org/10.3390/su12062512
URL -
http://dx.doi.org/10.3390/su12062512
Rankings
SCIMAGO Q2 (2019) - 0.581 - Energy Engineering and Power Technology (Q2)
SCIMAGO Q2 (2019) - 0.581 - Environmental Science (miscellaneous) (Q2)
SCIMAGO Q2 (2019) - 0.581 - Geography, Planning and Development (Q2)
SCIMAGO Q2 (2019) - 0.581 - Management, Monitoring, Policy and Law (Q2)
SCIMAGO Q2 (2019) - 0.581 - Renewable Energy, Sustainability and the Environment (Q2)
SCOPUS Q1 (2019) - 3.2 - Geography, Planning and Development
SCOPUS Q2 (2019) - 3.2 - Management, Monitoring, Policy and Law
SCOPUS Q2 (2019) - 3.2 - Energy Engineering and Power Technology
SCOPUS Q2 (2019) - 3.2 - Renewable Energy, Sustainability and the Environment
SCOPUS Q2 (2019) - 3.2 - Environmental Science (miscellaneous)
Web Of Science Q2 (2020) - 3.251 - ENVIRONMENTAL SCIENCES - SCIE
SCIMAGO Q2 (2020) - 0.612 - Environmental Science (miscellaneous)