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A Density Functional Study on the Factors Governing Metal Catalysis of the Direct Aldol Reaction
Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences. (BBCL)
University of Hamburg, Germany.
Linnaeus University, Faculty of Science and Engineering, School of Natural Sciences. Uppsala University.ORCID iD: 0000-0002-0407-6542
2011 (English)In: Journal of Molecular Catalysis A: Chemical, ISSN 1381-1169, E-ISSN 1873-314X, Vol. 351, p. 76-80Article 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, p. 76-80
Keywords [en]
Aldol reaction, Catalysis, Metal, Density functional calculation, C–C bond formation
National Category
Organic Chemistry
Research subject
Chemistry, Organic Chemistry
Identifiers
URN: urn:nbn:se:lnu:diva-16739DOI: 10.1016/j.molcata.2011.09.019Scopus ID: 2-s2.0-81155128672OAI: oai:DiVA.org:lnu-16739DiVA, id: diva2:476458
Available from: 2012-01-12 Created: 2012-01-12 Last updated: 2017-12-08Bibliographically approved

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Henschel, HenningNicholls, Ian A.

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