Molecular modeling of stereo- and regioselectivity of group 4 heterocenes in the polymerization of propene

Gaetano Guerra, Paolo Corradini, Luigi Cavallo*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

12 Scopus citations

Abstract

We report a theoretical analysis on the stereo- and regiochemical behavior of the S- and N-based group 4 heterocenes - developed by Ewen, Elder, and Jones - in the polymerization of propene to isotactic polypropylene. Somewhat surprisingly, the polymers produced with the N-based heterocene were shown to present a sensibly smaller amount of regiomistakes and a higher amount of stereomistakes relative to the S-based heterocene. To clarify the different mechanistic behavior of these structurally rather similar catalysts, we compared their stereo- and regioselectivity, and we extended our modeling to the corresponding all-carbon bis(indenyl)-based catalyst. Our analysis supports most of the ideas proposed by Ewen, Elder, and Jones to rationalize the experimental behavior.

Original languageEnglish (US)
Pages (from-to)3973-3976
Number of pages4
JournalMacromolecules
Volume38
Issue number9
DOIs
StatePublished - May 3 2005
Externally publishedYes

ASJC Scopus subject areas

  • Materials Chemistry

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