The direct conversion of alkanes to functionalized products is an area of great interest for organometallic chemistry. One specific area of interest for direct functionalization is the controlled direct oxygenation of alkanes.  The direct functionalization of alkanes generally follows a two-step mechanism with initial C-H bond activation followed by M-C bond functionalization.  A great volume of work has been published on studying C-H activation; however, far less work has concentrated on C-O bond formation.  This presentation will focus on the study of M-C bond functionalization via external nucleophilic attack.  This research has focused on bipyridine, terpyridine, and porphyrin ligated rhodium-methyl complexes, and the effect on the barrier to nucleophilic attack of modifying the metal, ligand system, or nucleophile.  These calculated barriers were used to determine metal and ligand properties that facilitate nucleophilic attack to assist experimental collaborators in finding promising complexes for metal-methyl oxy-functionalization.

Computational studies on rhodium-methyl bond activation by nucleophilic attack

245th National Meeting (2013)

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