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

作者：Henschel Henning^*; Prosenc Marc H; Nicholls Ian A

来源：Journal of Molecular Catalysis A: Chemical , 2011, 351: 76-80.

DOI：10.1016/j.molcata.2011.09.019

• Aldol reaction
• Catalysis
• Metal
• Density functional calculation
• C-C bond formation

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.

• 出版日期2011-12