Abstract by Ashley Holdaway
Chemistry and Biochemistry
Computational Models for Sn(IV) Mediated Benzene C-H Activation
Currently, the most efficient homogeneous C-H functionalization catalysts of alkanes and arenes use transition metal catalysts that operate by a C-H activation reaction. Main-group metals are advantageous due to their low cost and abundance. Our group uses density functional theory (DFT) computational methods to examine the possibility of p-block, main-group metals for C-H activation. My talk will discuss our DFT study examining mononuclear, dinuclear, and tetranuclear Sn models for a benzene metalation reaction.