Modelling the active sites in vanadyl pyrophosphate

Journal of Molecular Catalysis A: Chemical

Volumn 198, Issue 1-2, 2003, Pages 125-137

  Thompson, D J ^a   Fanning, M O ^a   Hodnett, B K ^a  

^a UNIVERSITY OF LIMERICK   (Ireland)

Author keywords

Cluster models; Fukui functions; n Butane activation; Quantum chemical calculations; Vanadyl pyrophosphate

Indexed keywords

CATALYST SELECTIVITY; CATALYSTS; CHEMICAL BONDS; ELECTROSTATICS; OXIDATION; PARAFFINS;

FRONTIER MOLECULAR ORBITAL (FMO) SURFACES;

VANADIUM COMPOUNDS;

BUTANE; CARBON; HYDROGEN; MALEIC ANHYDRIDE; OXYGEN; PARAFFIN; PHOSPHATE; PHOSPHORUS; PYROPHOSPHATE; PYROPHOSPHORIC ACID DERIVATIVE; UNCLASSIFIED DRUG; VANADYL DERIVATIVE; VANADYL PYROPHOSPHATE;

AB INITIO CALCULATION; ADSORPTION; ARTICLE; CATALYST; CHEMICAL BOND; CHEMICAL REACTION; CONCENTRATION RESPONSE; COVALENT BOND; ELECTRIC POTENTIAL; MOLECULAR INTERACTION; MOLECULAR MODEL; OXIDATION; QUANTUM CHEMISTRY; REACTION ANALYSIS; SURFACE PROPERTY;

EID: 0037992789     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1381-1169(02)00594-0     Document Type: Article

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