Heterogeneous binding of dioxygen: EPR and DFT evidence for side-on nickel(II)-superoxo adduct with unprecedented magnetic structure hosted in MFI zeolite

Journal of the American Chemical Society

Volumn 133, Issue 49, 2011, Pages 19931-19943

  Pietrzyk, Piotr ^a   Podolska, Katarzyna ^a   Mazur, Tomasz ^a   Sojka, Zbigniew ^a  

^a JAGIELLONIAN UNIVERSITY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL VALENCE; DFT CALCULATION; DIOXYGENS; EPR SPECTRA; EXPERIMENTAL PARAMETERS; G TENSORS; HYPERFINE COUPLING CONSTANTS; HYPERFINE SPLITTINGS; MFI ZEOLITE; MOLECULAR ANALYSIS; ORBITALS; OUT-OF-PLANE; OXYGEN BINDING; OXYGEN DONOR LIGANDS; QUANTUM CHEMICAL MODELING; SPIN DENSITIES; STRUCTURE SENSITIVITY; ZSM-5 ZEOLITES;

COMPUTER SIMULATION; DENSITY FUNCTIONAL THEORY; LIGANDS; MAGNETIC COUPLINGS; MAGNETIC FIELDS; MAGNETIC STRUCTURE; MOLECULAR ORBITALS; NICKEL; NICKEL COMPOUNDS; OXYGEN; TENSORS;

ELECTRON SPIN RESONANCE SPECTROSCOPY;

ENZYME; LIGAND; NICKEL; OXYGEN; UNCLASSIFIED DRUG; ZEOLITE; ZEOZYME;

ACCELERATION; ACCURACY; ARTICLE; BINDING AFFINITY; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; COMPUTER SIMULATION; CONTROLLED STUDY; COVALENT BOND; CROSS COUPLING REACTION; CYCLOADDITION; DENSITY FUNCTIONAL THEORY; ELECTRON SPIN RESONANCE; ELECTRONICS; ENERGY TRANSFER; FRACTIONAL ANISOTROPY; MAGNETIC FIELD; MAGNETISM; MOLECULAR ELECTRONICS; MOLECULAR MECHANICS; MOLECULAR MIMICRY; MOLECULAR MODEL; NANOPORE; PHASE TRANSITION; QUANTUM CHEMISTRY; SEMIOCCUPIED MOLECULAR ORBITAL; SPECTRAL SENSITIVITY;

EID: 83055197025     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja208387q     Document Type: Article

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