The oxidation pathways of Ti+ by acetaldehyde in the gas phase: A density functional theory investigation

Oxidation of Ti+ with acetaldehyde can occur on both the quartet and doublet potential energy surfaces starting with encounter complexation followed by three possible pathways: metal-mediated H migration, direct methyl H shift, and/or C-O insertion. The exothermic products are produced by intersystem crossing from the ground-state reactants.