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A density functional study on the factors governing metal catalysis of the direct aldol reaction
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Biochemistry and Organic Chemistry.
2011 (English)In: Journal of Molecular Catalysis A: Chemical, ISSN 1381-1169, Vol. 351, 76-80 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2011. Vol. 351, 76-80 p.
Keyword [en]
Aldol reaction, Catalysis, Metal, Density functional calculation, C-C bond formation
National Category
Chemical Sciences
URN: urn:nbn:se:uu:diva-166859DOI: 10.1016/j.molcata.2011.09.019ISI: 000298127200010OAI: oai:DiVA.org:uu-166859DiVA: diva2:479029
Available from: 2012-01-17 Created: 2012-01-16 Last updated: 2012-01-17Bibliographically approved

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Nicholls, Ian A.
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Department of Biochemistry and Organic Chemistry
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