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)
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en
Article de revue
Este ítem está publicado en
Zeitschrift fur Naturforschung B. 2008, vol. 63, n° 2, p. 154-160
Verlag der Zeitschrift Fuer Naturforschung
Resumen en inglés
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) ...Leer más >
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.< Leer menos
Palabras clave en inglés
Density Functional Theory
Spin cross-over (SCO)
Orígen
Importado de HalCentros de investigación