The coordination chemistry of transition metals in metalloenzymes is an important factor in understanding the reactivity of these systems.  For example, liver alcohol dehydrogenase (LADH) is a zinc-containing enzyme that catalyzes the oxidation of alcohols and the reduction of ketones and aldehydes. The modeling of such an enzyme through the use of a truncated ligand set allows for an examination of this reactivity through an understanding of the steric and electronic factors imposed by different metal centers and ligand sets.  Given our successful synthesis of zinc- and copper-containing SNS and NNN pincer systems, we have used density functional theory to examine various factors that influence these compounds.  The factors that lead to the preference of the SNS and NNN modes of coordination and to the specific coordination geometries at the metal centers will be examined.

Computational study of tridentate SNS and NNN zinc(II) and copper(II) pincer complexes: Understanding steric and electronic influences

244th National Meeting (2012)

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