Can molecular quantum descriptors predict the butene selectivity in nickel(II) catalyzed ethylene dimerization? a QSPR study

International Journal of Quantum Chemistry

Volumn 110, Issue 3, 2010, Pages 540-548

  Tognetti, Vincent ^a   Fayet, Guillaume ^a,b   Adamo, Carlo ^a  

^a PSL RESEARCH UNIVERSITY   (France)

^b INSTITUT NATIONAL DE L ENVIRONNEMENT INDUSTRIEL ET DES RISQUES INERIS   (France)

Author keywords

Conceptual DFT; QSPR; Reactivity

Indexed keywords

ACTIVE SPECIES; ATOMIC CHARGE; CATALYTIC SYSTEM; DESCRIPTORS; ETHYLENE DIMERIZATION; GEOMETRICAL PARAMETERS; GIBBS ENERGY; ISODESMIC; MOLECULAR DESCRIPTORS; MULTI VARIATE ANALYSIS; PHOSPHORUS ATOM; POLARIZABILITIES; QUANTUM CHEMISTRY CALCULATIONS; SUBSTITUTION PATTERNS; TRANSITION STATE;

BUTENES; DECISION MAKING; DIMERIZATION; ETHYLENE; HYDROCARBONS; MULTIVARIANT ANALYSIS; NICKEL ALLOYS; NICKEL COMPOUNDS; PHOSPHORUS;

PROBABILITY DENSITY FUNCTION;

EID: 73549083873     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.22037     Document Type: Article

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