DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl3)(PH3) 2 model catalyst

Journal of Computational Chemistry

Volumn 31, Issue 10, 2010, Pages 1986-2000

  Da Silva, Júlio C S ^a   Dias, Roberta P ^a   De Almeida, Wagner B ^a   Rocha, Willian R ^a  

^a Belo Horizonte   (Brazil)

Author keywords

Dft calculations; Propene hydroformylation; Pt Sn heterobimetallic catalyst; Regioselectivity

Indexed keywords

BASIS SETS; CATALYTIC CYCLES; CCSD CALCULATIONS; DFT CALCULATION; DFT CALCULATIONS; DFT STUDY; DISPERSION CORRECTION; ELEMENTARY STEPS; EXCHANGE-CORRELATION FUNCTIONALS; EXPERIMENTAL VALUES; FUNCTIONALS; H-BONDS; HETEROBIMETALLICS; LINEAR ALDEHYDES; MODEL CATALYSTS; MODEL REACTIONS; POLARIZABLE CONTINUUM MODEL; PT-SN HETEROBIMETALLIC CATALYST; RATE DETERMINING STEP; RHODIUM CATALYSTS; SN-CATALYST; SOLVENT EFFECTS; STATIONARY POINTS; TRANS EFFECT; TRANSITION STATE;

ACTIVATION ENERGY; ALDEHYDES; CARBONYLATION; CONTINUUM MECHANICS; HYDROFORMYLATION; HYDROXYLATION; METALLIC COMPOUNDS; PLATINUM; PROPYLENE; REGIOSELECTIVITY; RHODIUM; TIN;

CATALYSTS;

EID: 77953413458     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21483     Document Type: Article

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