Despite the passage of more than 50 years since the seminal paper by Ballhausen and Gray, which led to construction of the so-called Oxo Wall, it remains a strong edifice despite numerous attempts to breach said structure. Seminal contributions by the Hillhouse group reveal a rich chemistry for late transition metal multiply bonded complexes, particularly those with a 3d metal in a very low coordination environment. These experiments also catalyzed computational studies to understand their structure and reactivity, especially vis-�-vis reactions integral to catalytic hydrocarbon functionalization, C�H bond activation and C�O/N bond formation. This contribution will focus on current research in our group that aims to understand the salient metal and ligand features that govern C�O/N bond formation, and which seek to guide collaborative experimental efforts to identify novel catalysts for selective hydrocarbon functionalization.Supported, in part, by DOE-BES (DE-FG02-03ER15387), NSF-CHE (CHE-1057785) and DOE-EFRC (DE-SC0001298)

Computational adventures in and around the oxo wall

245th National Meeting (2013)

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