Theoretical Prediction of Spin-Crossover Temperatures in Ligand-Driven Light-Induced Spin Change Systems Jordi Cirera Francesco Paesani 10.1021/ic300750c.s001 https://acs.figshare.com/articles/journal_contribution/Theoretical_Prediction_of_Spin_Crossover_Temperatures_in_Ligand_Driven_Light_Induced_Spin_Change_Systems/2498977 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, <i>T</i><sub>1/2</sub>, 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 <i>T</i><sub>1/2</sub> for the <i>trans</i>-[FeĀ­(styrylpyridine)<sub>4</sub>(NCX)<sub>2</sub>] (X = S, Se, and BH<sub>3</sub>, styrylpyridine in the <i>trans</i> 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 <i>T</i><sub>1/2</sub> 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. 2012-08-06 00:00:00 calculation BH trans configuration display devices complex ligand Fundamental insights compound nanotechnological applications Theoretical Prediction