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)
Langue
en
Article de revue
Ce document a été publié dans
Zeitschrift fur Naturforschung B. 2008, vol. 63, n° 2, p. 154-160
Verlag der Zeitschrift Fuer Naturforschung
Résumé en anglais
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) ...Lire la suite >
Mots clés en anglais
Density Functional Theory
Spin cross-over (SCO)