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

L. Kabalan, S. F. Matar, M. Zakhour +1

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 Hig…