Density functional theory fails to predict Grubbs’ first and second catalyst bond energies

Abstract

Computational chemistry has led to a better understanding of compounds and their interactions in inorganic chemistry by computer analysis. Density functional theory is used to calculate bond energies for compounds and was applied to Grubbs first and second generation catalyst. Density functional theory predicts Grubbs’ first generation catalyst to be more efficient through the catalytic cycle than Grubbs second generation catalyst. Next, the efficiency of Grubbs catalysts was tested through the reaction of the catalyst with a trisubstituted polymer at 30°C, performing Ring Closing Metathesis. In this study, Grubbs’ second generation catalyst preformed more efficiently through the catalytic cycle than Grubbs first generation catalyst. Thus, the density functional theory cannot accurately predict bond energies of Grubbs’ catalysts for an accurate prediction of efficiency.