| 1. |
- Henschel, Henning, et al.
(författare)
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A Density Functional Study on the Factors Governing Metal Catalysis of the Direct Aldol Reaction
- 2011
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Ingår i: Journal of Molecular Catalysis A. - : Elsevier BV. - 1381-1169 .- 1873-314X. ; 351, s. 76-80
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Tidskriftsartikel (refereegranskat)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.
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| 2. |
- Henschel, Henning, et al.
(författare)
-
Computational and structural studies on the complexation of cobalt(II) acetate by water and pyridine
- 2012
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Ingår i: Journal of Molecular Structure. - : Elsevier BV. - 0022-2860 .- 1872-8014. ; 1007, s. 45-51
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Tidskriftsartikel (refereegranskat)abstract
- Four different complexes of the cobalt(II) acetate-pyridine-water system were obtained as dominant species by crystallization from a series of dichloromethane and toluene solutions. The complexes were characterized by terms of X-ray crystal structure determination. Factors in solution properties leading to crystallization of certain complexes are discussed. Furthermore, trends in terms of structure and binding energies in a systematic series of mononuclear cobalt(II) complexes were studied using density functional calculations.
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| 3. |
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