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A density functional study on the factors governing metal catalysis of the direct aldol reaction
Uppsala universitet, Teknisk-naturvetenskapliga vetenskapsområdet, Kemiska sektionen, Institutionen för biokemi och organisk kemi.ORCID-id: 0000-0002-0407-6542
2011 (engelsk)Inngår i: Journal of Molecular Catalysis A: Chemical, ISSN 1381-1169, E-ISSN 1873-314X, Vol. 351, s. 76-80Artikkel i tidsskrift (Fagfellevurdert) 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.

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2011. Vol. 351, s. 76-80
Emneord [en]
Aldol reaction, Catalysis, Metal, Density functional calculation, C-C bond formation
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Identifikatorer
URN: urn:nbn:se:uu:diva-166859DOI: 10.1016/j.molcata.2011.09.019ISI: 000298127200010OAI: oai:DiVA.org:uu-166859DiVA, id: diva2:479029
Tilgjengelig fra: 2012-01-17 Laget: 2012-01-16 Sist oppdatert: 2020-01-22bibliografisk kontrollert

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