A theoretical mechanistic investigation of catalyzed aldol reactions

Abstract

The Effects of Substituents on the Uncatalysed Mukaiyama Aldol Reaction: Factors that promote the reactivity of this class of aldol addition are reported. The effect of solvent was explored using Onsagera??s SCRF model. Mechanism of the Metal Halide Catalysed Mukaiyama Aldol Reactions: Reaction mechanisms involving the TiCl4 catalyst were thoroughly explored. BCl3, AlCl3, GaCl3 and ScCl3 catalysts were found to promote aldol reactivity.Enantioselectivity of (4S)-2-[3,5-bis(trifluoromethyl)phenyl]-4-(1H-indol-3-ylmethyl)-3-[(4-methylphenyl)sulfonyl]-1,3,2-Oxazaborolidin-5-one Catalyst in the Mukaiyama Aldol Reaction: Factors that promote enantioselectivity of the titled catalyst are reported. The performance of the ONIOM method was evaluated in comparison to DFT.A Theoretical Investigation of the Mechanism of the (S)-Proline Catalysed Aldol Reaction: The functions of the (S)-proline catalyst and the catalysed reaction mechanism of the aldol reaction are reported. The effect of solvent was explored using Onsagera??s SCRF and PCM models.Friedel-Crafts Acetylation of Benzene in Ionic Liquids: The suitability of employing PCM in modeling chemical reactions in ionic liquids is reported.