X-ray absorption edge spectroscopy and computational studies on LCuO 2 species: Superoxide-CuII versus peroxide-Cu III bonding

Journal of the American Chemical Society

Volumn 128, Issue 25, 2006, Pages 8286-8296

  Sarangi, Ritimukta ^a   Aboelella, Nermeen ^c   Fujisawa, Kiyoshi ^d   Tolman, William B ^c   Hedman, Britt ^b   Hodgson, Keith O ^a,b   Solomon, Edward I ^a  

^a STANFORD UNIVERSITY   (United States)

^b SLAC NATIONAL ACCELERATOR LABORATORY   (United States)

^c UNIVERSITY OF MINNESOTA   (United States)

^d UNIVERSITY OF TSUKUBA   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION SPECTROSCOPY; CHARGE TRANSFER; COMPLEXATION; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; PROBABILITY DENSITY FUNCTION;

LIGAND FIELD (LF); VALENCE BOND CONFIGURATION INTERACTION (VBCI); X-RAY ABSORPTION SPECTROSCOPY (XAS);

COPPER OXIDES;

COPPER COMPLEX; PEROXIDE; SUPEROXIDE;

ABSORPTION SPECTROSCOPY; ARTICLE; CHEMICAL BINDING; CHEMICAL STRUCTURE; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; ION TRANSPORT; SIMULATION; X RAY ABSORPTION EDGE SPECTROSCOPY;

ALGORITHMS; BINDING SITES; COMPUTER SIMULATION; COPPER; ELECTRONS; LIGANDS; MIXED FUNCTION OXYGENASES; MODELS, CHEMICAL; MODELS, MOLECULAR; MULTIENZYME COMPLEXES; OXYGEN; PEROXIDES; SPECTRUM ANALYSIS; SUPEROXIDES; X-RAYS;

EID: 33745666507     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0615223     Document Type: Article

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