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Study on the Activity of Constrained Geometry Metallocenes
Author(s) -
Guo Dawei,
Yang Xiaozhen,
Liu Taiqi,
Hu Youliang
Publication year - 2001
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/1521-3919(20010201)10:2<75::aid-mats75>3.0.co;2-7
Subject(s) - silane , titanium , net (polyhedron) , charge (physics) , metal , atomic charge , simple (philosophy) , chemistry , central charge , geometry , computational chemistry , chemical physics , materials science , molecule , polymer chemistry , organic chemistry , physics , mathematics , quantum mechanics , philosophy , epistemology , conformal map
The activities of a several titanium‐based constrained geometry metallocenes (CGM) have been examined with respect to their central‐metal net charges. A simple method consisting of a combination of the molecular mechanics and the charge equilibration method was adopted here to determine the structure and the net charge. The results obtained indicate that the net charge on the central‐metal of the CGM does dominate the activity. A new CGM, (2,6‐dipropylphenylamide) dimethyl (tetramethylcyclopentadienyl) silane titanium dichloride, was synthesized and analyzed.