%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