Are Solvent and Dispersion Effects Crucial in Olefin Polymerization DFT Calculations? Some Insights from Propylene Coordination and Insertion Reactions with Group 3 and 4 Metallocenes

ACS Catalysis

Volumn 5, Issue 1, 2015, Pages 416-425

  Castro, Ludovic ^a   Kirillov, Evgueni ^b   Miserque, Olivier ^c   Welle, Alexandre ^c   Haspeslagh, Luc ^c   Carpentier, Jean François ^b   Maron, Laurent ^a  

^a UNIVERSITÉ DE TOULOUSE   (France)

^b UNIVERSITÉ DE RENNES 1   (France)

^c TOTAL   (France)

Author keywords

DFT; Dispersion correction; Entropy correction; Olefin polymerization; Solvent effects

Indexed keywords

CHEMICAL ACTIVATION; CONTINUUM MECHANICS; COORDINATION REACTIONS; DISPERSIONS; ENTROPY; OLEFINS; ORGANOMETALLICS; POLYMERIZATION; POLYMERS; SOLVENTS; ZIRCONIUM COMPOUNDS;

ACTIVATION BARRIERS; CONTINUUM MODELING; DFT; DISPERSION CORRECTION; INSERTION REACTIONS; OLEFIN POLYMERIZATION; SOLVENT EFFECTS; ZIRCONOCENE COMPLEXES;

PROPYLENE;

EID: 84927926658     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs5016436     Document Type: Article

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