Computational Modeling of Transition Temperatures in Spin-Crossover Systems

Abstract

A survey of different computational approaches to compute thermochemical properties and, in particular, transition temperatures (T_1/2) in spin-crossover (SCO) systems are presented. Asides from the possibility of computing accurate values, this work centers its efforts in the use of computational tools to explain trends in different families of SCO molecules. Understanding the impact that chemical modifications (both electronic and steric) have over the ligand-field around the metal center is key in rationalizing the observed trends in T_1/2. By using concepts from molecular orbital theory combined with the results from the calculations, a simple yet, accurate depiction of the shift in T_1/2 can be outlined. Therefore, the presented results allow for a rational design of new SCO systems with tailored properties.

Keywords:

• Spin-crossover
• thermochemistry
• transition temperature
• transition metals

Acknowledgments

We thank the Spanish Ministerio de Economía y Competitividad (grant PGC2018-093863-B-C21 MINECO/FEDER, UE) and Maria de Maeztu grant (MDM-2017-0767).

Disclosure statement

No potential conflict of interest was reported by the authors.

Supplementary material

Supplemental data for this article can be accessed here.

Additional information

Funding

This work was supported by the Ministerio de Economia y Competitividad [PGC2018-093863-B-C21 MINECO/FEDER, UE, Maria de Maeztu (MDM-2017-0767)].