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