Reactivity of Different Groups in Aldol Condensation by DFT

Aldol condensation is important in organic compounds and provides a good way to form carbon-carbon bonds. The Robinson annulation reaction can create a sequence of features or structures for aldolcondensation. TheWieland-Miescher ketone product is an important starting material for many organic syntheses. This aldol condensation is also commonly discussed at university level.So that it is known more as a good bond-forming reaction which demonstrates important passive reaction mechanisms. The reactant condensation products are optimized through B3LYP /6-311G and the Gibbs free energies are calculated. Some different substitutes like ethyl, methyl, propyl and so forth are placed in the condensation reaction. Then, the Gibbs free energy is computed for each reaction. Also, the Gibbs free energy mark indicates homogeneous and heterogeneous reactions. According to the Gibbs free energy mark, the key role of each substitute is determined in the substitution reaction.

Keywords:

aldol condensation , DFT , annulation