Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods

Journal of Inorganic Biochemistry

Volumn 100, Issue 4, 2006, Pages 716-726

  Neese, Frank ^a  

^a MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

Author keywords

Ab initio methods; Density functional theory; Fe(IV) oxo; High valent iron; Spectroscopy

Indexed keywords

CARBON; HEME DERIVATIVE; IRON DERIVATIVE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; COMPLEX FORMATION; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ENERGY; SPECTROSCOPY;

IRON; IRON COMPOUNDS; LIGANDS; MODELS, CHEMICAL; QUANTUM THEORY; SPECTROSCOPY, MOSSBAUER;

EID: 33645889032     PISSN: 01620134     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jinorgbio.2006.01.020     Document Type: Article

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