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Vibrational Spectroscopy Of Intermediates Of C-H Bond Activation By Transition Metal Oxide Cations, Gokhan Altinay

Open Access Dissertations

Direct, efficient oxidation of alkanes is a long-standing goal of catalysis. Gas phase FeO+ can convert methane to methanol and benzene to phenol under thermal conditions. Two key intermediates of these reactions are the [HO-Fe-R]+ insertion intermediate and Fe+(ROH) (R=CH3 or C6H5) exit channel complex. This work describes measurements of the vibrational spectra of these intermediates and electronic structure theory calculations of the potential energy surfaces for the reactions. They help to characterize the mechanism for these reactions. Chapter 1 describes previous studies of methane-to-methanol and benzene-to-phenol conversion by gas-phase transition metal oxide cations. Spectra of gas-phase reaction intermediates are …