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 - Section B Journal of Chemical Sciences

Volumn 63, Issue 2, 2008, Pages 154-160

  Kabalan, Lara ^a   Matar, Samir F ^a   Zakhour, Mirvat ^b   Létard, Jean François ^a  

^a INST CHIM MATIERE COND BORDEAUX   (France)

^b LEBANESE UNIVERSITY   (Lebanon)

Author keywords

Density functional theory; Spin cross over (SCO)

Indexed keywords

CHEMICAL BONDS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONIC ASSESSMENT; HYDRAULIC STRUCTURES; SPIN FLUCTUATIONS;

AB INITIO COMPUTATIONS; COORDINATION SPHERE; CROSS OVER; CRYSTAL FIELD EFFECTS; CRYSTALLINE SOLIDS; ELECTRONIC BAND STRUCTURE; INFRARED AND RAMAN SPECTRA; ISOLATED MOLECULES;

IRON COMPOUNDS;

EID: 39449136004     PISSN: 09320776     EISSN: None     Source Type: Journal    
DOI: 10.1515/znb-2008-0207     Document Type: Article

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