A DFT study of conjugated dienes polymerisation catalyzed by [Cp*ScR]+: insights into the propensity for cis-1,4 insertion.
نویسندگان
چکیده
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 between cis and trans configuration rely on the thermodynamics and the geometry of the precursor diene adduct.
منابع مشابه
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ورودعنوان ژورنال:
- Chemical communications
دوره 46 17 شماره
صفحات -
تاریخ انتشار 2010