A DFT study of two diiron (II) synthetic model compounds and their diiron(III) peroxide oxygenation products

International Journal of Quantum Chemistry

Volumn 109, Issue 15, 2009, Pages 3533-3540

  Binning Jr , R C ^a   Bacelo, Daniel E ^a,b  

^a UNIVERSIDAD METROPOLITANA   (United States)

^b UNIVERSIDAD NACIONAL DE LA PATAGONIA SAN JUAN BOSCO   (Argentina)

Author keywords

Antiferromagnetic coupling; Broken symmetry; Density functional theory; Diiron center; Ferromagnetic coupling; Weak exchange coupling

Indexed keywords

ANTIFERROMAGNETIC COUPLING; BROKEN SYMMETRY; CRYSTALLOGRAPHIC STRUCTURE; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONALS; DFT STUDY; DIIRON CENTER; FERROMAGNETIC COUPLING; HARMONIC FREQUENCY; HIGH SPINS; OXIDATION PRODUCTS; RAMAN FREQUENCIES; RAMAN SPECTRAL DATA; SMALL GEOMETRY; SPIN DENSITIES; SYNTHETIC MODELS;

ANTIFERROELECTRICITY; ANTIFERROMAGNETIC MATERIALS; ANTIFERROMAGNETISM; BIOLOGY; EXCHANGE COUPLING; FERROMAGNETIC MATERIALS; FERROMAGNETISM; OXIDATION; OXYGENATION; SPIN DYNAMICS;

DENSITY FUNCTIONAL THEORY;

EID: 73049117472     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22350     Document Type: Conference Paper

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