Conversion of unactivated a-olefins and arenes into alkyl arenes represents an important industrial process that suffers from drawbacks that generate significant waste via traditional Friedel-Crafts reactions. Alkyl arenes are important precursors in the production of phenol, acetone, polymers, etc. The research herein seeks to avoid the use of strong acids, and focuses on homogenous catalysis by transition metals for the production of alkyl arenes by pathways that involve oxidative hydrogen migration or oxidative addition activation of C�H bonds. An improved catalyst should avoid side reactions such as double alkylation or vinylic C�H activation. The metal-mediated coupling of arenes and a-olefins to produce alkyl arenes is depicted in Figure 1  . This presentation provides initial results for modeling the potential energy surface of propylene hydroarylation (R = Me), focusing on the impact of the supporting ligand (Ln) upon the kinetics and thermodynamics of hydroarylation. 

DFT potential energy surface studies of cationic bipy-Pt(II) complexes for the formation of alkyl arenes by α-olefin hydroarylation catalysis

245th National Meeting (2013)

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