Electronic, vibrational, and structural properties of a spin-crossover catecholato-iron system in the solid state: Theoretical study of the electronic nature of the doublet and sextet states

Chemistry - A European Journal

Volumn 11, Issue 6, 2005, Pages 1779-1793

  Simaan, A Jalila ^a   Boillot, Marie Laure ^a   Carrasco, Rosa ^b   Cano, Joan ^a   Girerd, Jean Jacques ^a   Mattioli, Tony A ^c   Ensling, Jürgen ^d   Spiering, Hartmut ^d   Gütlich, Philipp ^d  

^a UNIVERSITÉ PARIS SUD   (France)

^b UNIVERSITY OF VALENCIA   (Spain)

^c CEA SACLAY   (France)

^d JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

Catechol dioxygenase; Density functional calculations; Iron; Raman spectroscopy; Spin crossover

Indexed keywords

CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; GROUND STATE; RAMAN SPECTROSCOPY; SOLID STATE DEVICES; X RAY CRYSTALLOGRAPHY;

BIOINSPIRED SYSTEMS; HIGH-SPIN FRACTION; SEXTET STATE; VIBRATIONAL FREQUENCIES;

ENZYMES;

CATECHOL DERIVATIVE; IRON; METAL ION; OXYGENASE;

ARTICLE; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRONICS; MOSSBAUER SPECTROSCOPY; RAMAN SPECTROMETRY; SOLID STATE; TEMPERATURE; THERMODYNAMICS; ULTRAVIOLET SPECTROSCOPY; VIBRATION;

EID: 15244351465     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200400484     Document Type: Article

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