O2 Activation in a dinuclear Fe(II)/EDTA complex: Spin Surface crossing as a route to highly reactive Fe(iv)oxo species

Journal of Physical Chemistry A

Volumn 113, Issue 43, 2009, Pages 11926-11937

  Belanzoni, Paola ^a   Bernasconi, Leonardo ^b,c   Baerends, Evert Jan ^b,d  

^a UNIVERSITY OF PERUGIA   (Italy)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

^c SCIENCE AND TECHNOLOGY FACILITIES COUNCIL   (United Kingdom)

^d Pohang University of Science and Technology (POSTECH)   (South Korea)

Author keywords

[No Author keywords available]

Indexed keywords

4-STATE; ATMOSPHERIC DIOXYGEN; AUTOXIDATION REACTION; BROKEN SYMMETRY; C-H BOND; CLEAVAGE REACTION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DINUCLEAR; DINUCLEAR COMPLEX; EDTA COMPLEX; ELECTRONIC CONFIGURATION; FE-IONS; GASPHASE; HEISENBERG SPINS; INTERCONVERSIONS; ORGANIC OXIDATION; OXO COMPLEXES; OXO SPECIES; SPIN MULTIPLICITY; SPIN SURFACES; STRONG OXIDANTS;

DENSITY FUNCTIONAL THEORY; DISSOCIATION; EXCHANGE COUPLING; IRON COMPOUNDS; LIGANDS; OXIDATION;

SPIN DYNAMICS;

DRUG DERIVATIVE; EDETIC ACID; FE(II) EDTA; FE(II)-EDTA; FERROUS ION; IRON; OXYGEN;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; ELECTRON; MAGNETISM; QUANTUM THEORY; THERMODYNAMICS;

EDETIC ACID; ELECTRONS; FERROUS COMPOUNDS; IRON; MAGNETICS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; OXYGEN; QUANTUM THEORY; THERMODYNAMICS;

EID: 70350422539     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9033672     Document Type: Article

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