Computational Modeling of Transition Temperatures in Spin-Crossover Systems

A survey of different computational approaches to compute thermochemical properties and, in particular, transition temperatures (T1/2) 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 T1/2. By using concepts from molecular orbital theory combined with the results from the calculations, a simple yet, accurate depiction of the shift in T1/2 can be outlined. Therefore, the presented results allow for a rational design of new SCO systems with tailored properties.