A combined density functional and molecular dynamics study on ethylene insertion into the Cp2ZrEt-MeB(C6F5)3 ion-pair

Organometallics

Volumn 19, Issue 24, 2000, Pages 5182-5189

  Chan, Mary S W ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSTS; CHEMICAL BONDS; COMPLEXATION; CONFORMATIONS; ETHYLENE; MOLECULAR DYNAMICS; NEGATIVE IONS; POLYMERIZATION; PROBABILITY DENSITY FUNCTION; ZIRCONIUM;

ASSOCIATIVE MECHANISM; CONTACT ION PAIR; DISSOCIATIVE MECHANISM; ETHYL CHAIN; FIRST PRINCIPLES MOLECULAR DYNAMIC METHODS; INSERTION PROCESS; STATIC DENSITY FUNCTIONAL METHOD;

ORGANOMETALLICS;

EID: 0034316865     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om000486s     Document Type: Article

References (2)

1. (a) Stephan, D. W.; Guèrin, F.; Spence, R. E. v. H.; Koch, L.; Gao, X.; Brown, S. J.; Swabey, J. W.; Wang, Q.; Xu, W.; Zoricak, F.; Harrison, D. G. Organometallics 1999, 18, 2046.
2. (b) Britovsek, G. J. P.; Gibson, V. C.; Wass, D. F. Angew. Chem., Int. Ed. Engl. 1999, 55, 428.