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Ivan Konstantinov Northwestern University Mentor: Prof. Linda J. Broadbelt Cooperative Catalysis in Aldoltype Reactions: A DFT Study Research Goal: Examine the cooperative effect in small bifunctional molecules and surfaces with weakacid/base sites on the catalysis of aldol-type reactions. Payoff: Create structure-reactivity relationship that will allow for the creation of improved catalysts. Figure 1. Structure of hydroxylated amorphous alumina. Approach: Figure 2. Proposed reaction pathways for the L-proline catalyzed -aminoxylation of aldehydes. Results: • L-proline has two active sites (an amino group and a • Use DFT to map the reaction coordinates in homogenous (small molecules as catalysts, Figure 2) and heterogeneous conditions (catalytic surfaces, Figure 1). • Create microkinetic models that allow for determination of the rate-limiting steps and comparison with experimental data. carboxyl moiety) which act in tandem to guide the reaction through an energetically more efficient pathway that involves the formation of an enamine intermediate as compared to traditional acid/base catalyzed reactions. • Our current investigation of amorphous hydroxylated alumina shows that it is an attractive choice for a catalytic surface due to the presence of mildly acidic hydroxyl groups.