Exploration of Transition Metal-Containing Catalytic Cycles via Computational Methods
Description:
Styrene production by a (FlDAB)PdII(TFA)(η2-C2H4) complex was modeled using density functional theory (DFT). Benzene C-H activation by this complex was studied via five mechanisms: oxidative addition/reductive elimination, sigma-bond metathesis, concerted metalation deprotonation (CMD), CMD activation of ethylene, and benzene substitution of ethylene followed by CMD of the ligated benzene. Calculations provided evidence that conversion of benzene and ethylene to styrene was initiated by the fif…
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Date:
May 2019
Creator:
Ceylan, Yavuz Selim
Partner:
UNT Libraries