Chemistry

Alkyl-arenes are important industry feedstock chemicals that are used as solvents, pharmaceutical precursors, and polymer monomer units. One alkyl-arene, ethylbenzene, is the main focus of this dissertation, and is produced in the million ton a year scale. As alkyl-arenes are important commodity chemicals, catalytic olefin hydroarylation is a lucrative alternative for their production rather than Friedel-Crafts alkylation or various coupling reactions that have lower atom economy, require strong acids, or are energetically demanding. Currently catalytic olefin hydroarylation still suffers from decomposition pathways of the active catalytic complexes, side reactions that lead to waste products, and unfavorable activation barriers, which represent high temperature and pressure. Modifications to the catalytically active system bipyridine platinum(II) (bpyPtII), through computational methods, are explored herein. The work presented here investigates catalytic olefin hydroarylation in order to mitigate the aforementioned difficulties. Included in this study are changes to the electronic profile of the supporting ligand, bpy, through the addition of electron withdrawing or electron donating R groups (methoxy, nitro), definite ligand replacements such as bpy to hydridotris(pyrazolyl)borate (Tp), changes in metal oxidation (II to IV), and replacing the meta