Ab initio molecular and solid state studies of the FeII spin cross-over system [Fe(btz)2(NCS)2] (btz = 2,2'-bis-4,5-dihydrothiazine)

Lara Kabalan (1) , Samir F. Matar (1) , Mirvat Zakhour (2) , Jean-François Létard (1)

1 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
2 LCPM - Laboratoire de Chimie Physique des Matériaux

Ab initio computations within the density functional theory are reported for the spin cross-over complex [Fe(btz)2(NCS)2] (btz = 2.2-bis-4.5-dihydrothiazine), where 3d6 FeII is characterized by high-spin (HS t2g4, eg 2) and low-spin (LS t2g6, eg0) states. Results of infrared 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 interactions within the coordination sphere of FeII.

Mots clés: Density Functional Theory; Spin cross-over (SCO)

Domaines: Chimie de coordination; Chimie théorique et/ou physique

Lara Kabalan, Samir F. Matar, Mirvat Zakhour, Jean-François Létard. Ab initio molecular and solid state studies of the FeII spin cross-over system [Fe(btz)2(NCS)2] (btz = 2,2'-bis-4,5-dihydrothiazine). Zeitschrift fur Naturforschung B, 2008, 63 (2), pp.154-160. ⟨10.1515/znb-2008-0207⟩. ⟨hal-00185652⟩