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, Samir F. Matar, Mirvat Zakhour, Jean François Létard

Research output: Contribution to journalArticle

14 Citations (Scopus)


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, eg 0) 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.

Original languageEnglish
Pages (from-to)154-160
Number of pages7
JournalZeitschrift fur Naturforschung - Section B Journal of Chemical Sciences
Issue number2
Publication statusPublished - Feb 2008
Externally publishedYes



  • Density functional theory
  • Spin cross-over (SCO)

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Organic Chemistry

Cite this