Ab initio molecular and solid state studies of Fe${}^{II}$ spin cross-over system [Fe(btz)${}_2$(NCS)${}_2$

Abstract

Ab initio computations within the density functional theory are reported for the spin cross-over complex, [Fe(btz)${}_2$(NCS)${}_2$], where 3d${}^6$ Fe${}^{II}$ is characterized by High Spin (HS t${}_{2g}^4$, e${}_g^2$) and Low Spin (LS t${}_{2g}^6$, e${}_g^0$) states. Results of infra red and Raman spectra for the isolated molecule are complemented for the crystalline solid with a full account of the electronic band structure properties: the density of states assessing the crystal field effects and the chemical bonding assigning a specific role to the Fe-N interaction within the coordination sphere of Fe${}^{II}$.