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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.
Create structure-reactivity
relationship that will allow for
the creation of improved
Figure 1. Structure of
hydroxylated amorphous
Figure 2. Proposed reaction pathways for the L-proline
catalyzed -aminoxylation of aldehydes.
• 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