A DFT study of conjugated dienes polymerisation catalyzed by [Cp*ScR](+): insights into the propensity for cis-1,4 insertion

作者:Perrin Lionel; Bonnet Fanny; Visseaux Marc; Maron Laurent*
来源:Chemical communications, 2010, 46(17): 2965-2967.
DOI:10.1039/b924091h

摘要

Calculation of the free energy profile for 1,4 butadiene polymerisation catalyzed by [Cp*ScR](+) highlights the kinetic preference for cis-1,4 over trans-1,4 insertions. The main differences beetween cis and trans configuration rely on the thermodynamics and the geometry of the precursor diene adduct.

  • 出版日期2010