Aldol condensation reactions create carbon-carbon bonds alpha to a carbonyl group with loss of water. Previous research has shown that reacting benzaldehyde derivatives with acetone provide solids that precipitate cleanly from solution. This reaction can be exploited to create dendrimers within minimal waste. Yet when reacting 4,4'-bicyclohexanone with two equivalents of benzaldehyde under basic conditions, two crossed aldol condensation compounds form, the kinetic and thermodynamic products. Herein we present computational evidence for the mechanisms leading to both products and a theoretical explanation for the reaction site selectivity observed.

Theoretical explanation of reaction site selectivity of a four armed dendrimer core

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.