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.
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