Authors: Henschel H
, Prosenc MH
, Nicholls IA
A density functional study on the factors governing metal catalysis of the direct aldol reaction.
Publication date: 2011
Journal: Journal of Molecular Catalysis A: Chemical
Alternative URL: http://www.sciencedirect.com/science/article/pii/S1381116911003852
Abstract: 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
Author keywords: aldol reaction, catalysis, metal, Density functional calculation, C-C bond formation
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