On the regioselectivity of the insertion step in nickel complex catalyzed dimerization of butene: A density-functional study

Journal of Molecular Catalysis A: Chemical

Volumn 341, Issue 1-2, 2011, Pages 63-70

  Nikiforidis, Ioannis ^a   Görling, Andreas ^a   Hieringer, Wolfgang ^a  

^a UNIVERSITY OF ERLANGEN NUREMBERG   (Germany)

Author keywords

Computational chemistry; Density functional theory; Homogeneous catalysis; Olefin dimerization; Selectivity

Indexed keywords

1-BUTENE; ACTIVATION BARRIERS; CARBENE COMPLEXES; CATALYTIC ACTIVITY; CATALYTIC CYCLES; CHAIN TERMINATIONS; DENSITY-FUNCTIONAL STUDY; ENERGETIC DIFFERENCES; HOMOGENEOUS CATALYSIS; N-HETEROCYCLIC CARBENE LIGANDS; NICKEL CATALYST; NICKEL COMPLEX; NONEQUILIBRIUM CONDITIONS; OLEFIN DIMERIZATION; PHOSPHINE LIGANDS; RATE DETERMINING STEP; REACTION ENERGY; RELATED SYSTEMS; SELECTIVITY; TRANSITION BARRIER; TRANSITION STATE ENERGIES;

BUTENES; CARBON INORGANIC COMPOUNDS; CATALYSIS; CATALYST ACTIVITY; CATALYST SELECTIVITY; COMPUTATIONAL CHEMISTRY; DENSITY FUNCTIONAL THEORY; DIMERIZATION; NICKEL; ORGANIC COMPOUNDS; PHOSPHORUS COMPOUNDS; REACTION KINETICS; REGIOSELECTIVITY; TIME VARYING SYSTEMS; WAVE FUNCTIONS;

LIGANDS;

EID: 79956226393     PISSN: 13811169     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.molcata.2011.03.025     Document Type: Article

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