Computational Studies of C-H Bond Activation and Ethylene Polymerization Using Transition Metal Complexes
Description:
This work discusses the C-H bond activation by transition metal complexes using various computational methods. First, we performed a DFT study of oxidative addition of methane to Ta(OC2H4)3A (where A may act as an ancillary ligand) to understand how A may affect the propensity of the complex to undergo oxidative addition. Among the A groups studied, they can be a Lewis acid (B or Al), a saturated, electron-precise moiety (CH or SiH), a σ-donor (N), or a σ-donor/π-acid (P). By varying A, we seek…
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Date:
May 2019
Creator:
Parveen, Riffat
Partner:
UNT Libraries