%0 Journal Article %A Cirera, Jordi %A Paesani, Francesco %D 2012 %T Theoretical Prediction of Spin-Crossover Temperatures in Ligand-Driven Light-Induced Spin Change Systems %U https://acs.figshare.com/articles/journal_contribution/Theoretical_Prediction_of_Spin_Crossover_Temperatures_in_Ligand_Driven_Light_Induced_Spin_Change_Systems/2498977 %R 10.1021/ic300750c.s001 %2 https://ndownloader.figshare.com/files/4141855 %K calculation %K BH %K trans configuration %K display devices %K complex %K ligand %K Fundamental insights %K compound %K nanotechnological applications %K Theoretical Prediction %X Spin-crossover compounds exhibit two alternative spin states with distinctive chemical and physical properties, a particular feature that makes them promising materials for nanotechnological applications as memory or display devices. A key parameter that characterizes these compounds is the spin-crossover temperature, T1/2, defined as the temperature with equal populations of high and low-spin species. In this study, a theoretical/computational approach is described for the calculation of T1/2 for the trans-[FeĀ­(styrylpyridine)4(NCX)2] (X = S, Se, and BH3, styrylpyridine in the trans configuration) ligand driven light-induced spin change (LD-LISC) complexes. In all cases, the present calculations provide an accurate description of both structural and electronic properties of the LD-LISC complexes and, importantly, predict spin-crossover temperatures in good agreement with the corresponding experimental data. Fundamental insights into the dependence of T1/2 on the nature of the axial ligands are obtained from the direct analysis of the underlying electronic structure in terms of the relevant molecular orbitals. %I ACS Publications