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

摘要

Ab initio computations within the density functional theory are reported forthe 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 (LSt$_{2g}^6$, e$_g^0$) states. Results of infra red and Raman spectra for theisolated molecule are complemented for the crystalline solid with a fullaccount of the electronic band structure properties: the density of statesassessing the crystal field effects and the chemical bonding assigning aspecific role to the Fe-N interaction within the coordination sphere ofFe$^{II}$.