A density functional study on the factors governing metal catalysis of the direct aldol reaction

Density functional calculations are employed in the study of the C–C bond formation step of an aldol reaction in presence of a series of metals. Focus was placed on first row d-block metals that have been used in catalysis of direct aldol reactions. The obtained energy profiles are analysed in order to differentiate between factors governing catalysis. Results demonstrate a major influence of d-orbital occupation, and suggest some of the so far less commonly used metals as promising candidates for development of new catalytic systems.

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► Effects of different metal ions on the direct aldol reaction are simulated.
► First row d-block elements generally used in catalysis are included in the study.
► Lowest transition state energies are found for metals less frequently used.