Plata and Singleton recently demonstrated (J. Am. Chem. Soc., 2015, 137, 3811-3826) that many widely used computational quantum chemistry schemes appear to poorly describe the Morita-Bayless-Hillman reaction mechanism as deduced from experiment. Their study raised grave concerns over the predictive utility of computational quantum chemistry modeling when used to study homogeneous reaction mechanisms. This talk will report our investigation on the same reaction mechanism using state-of-the-art and automated computational tools that allow a more physical modeling of explicit solvent-solute interactions with cluster continuum modeling and the discovery of complex transition states using growing string methods. Combined, these methods provide a practical remedy to make modeling with continuum solvation methods more reliable.

Elucidating and correcting the unreliability of continuum solvation methods when modeling homogeneous reaction mechanisms

254th National Meeting (2017)

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