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Metallocenes for polypropylene: Polymerization performance and computer modeling
Author(s) -
Burkhardt Terry J.,
Murata Masahide,
Vaz Roy J.
Publication year - 1995
Publication title -
macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 1022-1360
DOI - 10.1002/masy.19950890131
Subject(s) - melting point , steric effects , metallocene , polypropylene , polymerization , materials science , polymer chemistry , melting temperature , alkyl , thermodynamics , chemistry , organic chemistry , composite material , polymer , physics
The structures of eleven different metallocenes substituted with either methyl and/or t‐butyl groups were minimized by computer molecular modeling. Using Comparative Molecular Field Analysis (CoMFA), a computer model was generated from the minimized metallocene structures and actual polymerization performance. When the model was tested, a statistically valid correlation of the model's predicted DSC melting point with the observed DSC melting point was found. The model indicates the extent of the steric effect of these alkyl substituents and their influence on the DSC melting point.