The Whited group has shown that highly reactive silicon/metal multiple bonds can be stabilized by a pincer-type ligand framework. These metal silylene complexes exhibit amphiphilic reactivity with applications in multi-substrate catalysis; for example, a cobalt silylene complex catalyzes the formation of adamantyl isocyanate from CO and adamantyl azide. The reactivity of these complexes can be tuned through substrate, framework, and metal selection.

In this poster, we use DFT and xTB methods to analyze the energetic and conformational effects of azide substituent, metal center, and steric environment on catalysis. Collectively, these findings offer new insights into how reactivity can be tuned through catalyst design.

Matthew Whited

Carleton College

Appearances