Black, Mercedes, Talia Fanelli, Alexis Konja, Mariam Saco, Michelle Smith, Ciara Viola, Jenna Wonsowicz, Matthew Mio, and Jonathan Stevens
Ab initio molecular orbital and density functional calculations optimize the structures of complexes of acetylene to selected transition metal cations. These computations also determine the deprotonation energy of these complexes, and provide predictions about the efficacy of these cations as Sonagashira co-catalysts. These predictions are compared to the quantitative yields of synthetic attempts which implement these ions in the co-catalyst role. Correlation is observed between the theoretically-predicted acetylene complex energies and the utility of the transition metal co-catalysts as measured by percent yields in a common Sonogashira transformation.