A combined density functional theory and molecular mechanics (QM/MM) study of single site ethylene polymerization catalyzed by [Cp{NC(tBu) 2}TiR+] in the presence of the counterion, CH 3B(C6F5)3-

Macromolecular Symposia

Volumn 213, Issue , 2004, Pages 275-286

  Vanka, Kumar ^a   Xu, Zhitao ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

Catalysts; Computer modeling; Initiation; Propagation; Termination

Indexed keywords

CATALYSIS; CATALYSTS; CHEMICAL BONDS; COMPLEXATION; MONOMERS; TITANIUM COMPOUNDS;

CATALYST SYSTEMS; DENSITY FUNCTIONAL THEORY; INSERTION BARRIERS; MOLECULAR MECHANICS;

ETHYLENE;

BORON DERIVATIVE; CYCLOHEXANE; ETHYLENE; MONOMER; SOLVENT; TITANIUM DERIVATIVE;

CALCULATION; CATALYSIS; CATALYST; CHEMICAL BOND; CONFERENCE PAPER; DENSITY FUNCTIONAL THEORY; MOLECULAR MECHANICS; POLYMERIZATION; QUANTUM MECHANICS; REACTION ANALYSIS; SOLVATION;

EID: 4644285811     PISSN: 10221360     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1002/masy.200450925     Document Type: Conference Paper

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