A possible 2,1 → 3,1 isomerization mechanism in zirconocene-catalyzed propene polymerization: An application of the density functional theory and combined ONIOM approach

Journal of Organometallic Chemistry

Volumn 692, Issue 20, 2007, Pages 4227-4236

  Pilmé, Julien ^a   Busico, Vincenzo ^a   Cossi, Maurizio ^b   Talarico, Giovanni ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b UNIVERSITY OF EASTERN PIEDMONT   (Italy)

Author keywords

Allylic activation; Counterion; Density functional theory; Isomerization mechanism; ONIOM; QM MM; Zirconocene catalyzed propene polymerization

Indexed keywords

DENSITY FUNCTIONAL THEORY; ISOMERIZATION; MOLECULAR STRUCTURE; POLYMERIZATION;

ALLYLIC ACTIVATION; ISOMERIZATION MECHANISM; ONIOM; ZIRCONOCENE-CATALYZED PROPENE POLYMERIZATION;

OLEFINS;

EID: 34548014483     PISSN: 0022328X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jorganchem.2007.06.048     Document Type: Article

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