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Computing Reliable Energetics for Conjugate Addition Reactions

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journal contribution
posted on 2007-10-11, 00:00 authored by Tibor András Rokob, Andrea Hamza, Imre Pápai
The performance of various density functionals along with second-order perturbation treatments has been tested for a set of conjugate addition reactions relevant to stereoselective organocatalysis. It is shown that B3LYP predictions seriously underestimate the reaction energies, whereas two newly designed functionals (M05-2X and M06-2X) and the SCS-MP2 method provide very accurate data. These new methods represent promising alternative approaches in future mechanistic studies.