Electron paramagnetic resonance and Mössbauer spectroscopy and density functional theory analysis of a high-spin Fe IV-oxo complex

Journal of the American Chemical Society

Volumn 134, Issue 23, 2012, Pages 9775-9784

  Gupta, Rupal ^a   Lacy, David C ^b   Bominaar, Emile L ^a   Borovik, A S ^b   Hendrich, Michael P ^a  

^a CARNEGIE MELLON UNIVERSITY   (United States)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COVALENCIES; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; DUAL FREQUENCY; ELECTRON PARAMAGNETIC RESONANCE SPECTROSCOPY; ELECTRONIC CONFIGURATION; EPR SIGNALS; EPR SPECTRA; EPR SPECTROSCOPY; EXPERIMENTAL DETERMINATION; EXPERIMENTAL VALUES; HEME COMPLEXES; HIGH-FIELD; HYPERFINE CONSTANTS; INTERMEDIATE SPINS; ISOTOPE ENRICHMENTS; MOSSBAUER; NON-HEME COMPLEXES; NON-HEME IRON ENZYMES; NUCLEAR PARAMETERS; ORBITALS; OXO COMPLEXES; OXO SPECIES; QUANTITATIVE DETERMINATIONS; QUANTITATIVE SIMULATION; SPECIES CONCENTRATION; SPIN-ORBIT COUPLINGS; SSBAUER SPECTROSCOPIES; ZERO FIELDS;

DENSITY FUNCTIONAL THEORY; ELECTRON RESONANCE; ETHYLENE; EXCITED STATES; ISOTOPES; MOLYBDENUM COMPOUNDS; OXIDANTS; PARAMAGNETIC RESONANCE; PARAMAGNETISM; PORPHYRINS;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

IRON COMPLEX;

ARTICLE; CALCULATION; DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE; MOSSBAUER SPECTROSCOPY; POLARIZATION; SIMULATION;

ELECTRON SPIN RESONANCE SPECTROSCOPY; FERROUS COMPOUNDS; IRON COMPOUNDS; MODELS, MOLECULAR; OXIDANTS; OXYGEN COMPOUNDS; QUANTUM THEORY; SPECTROSCOPY, MOSSBAUER;

EID: 84862177740     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja303224p     Document Type: Article

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