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  Reactivity of Metal Catalysts in Glucose–Fructose Conversion

Loerbroks, C., van Rijn, J., Ruby, M.-P., Tong, Q., Schüth, F., & Thiel, W. (2014). Reactivity of Metal Catalysts in Glucose–Fructose Conversion. Chemistry - A European Journal, 20(38), 12298-12309. doi:10.1002/chem.201402437.

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chem_201402437_sm_miscellaneous_information.pdf (Supplementary material), 3MB
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chem_201402437_sm_miscellaneous_information.pdf
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Supporting Information
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Copyright Date:
2014
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Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim
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 Creators:
Loerbroks, Claudia1, Author              
van Rijn, Jeaphianne1, Author              
Ruby, Marc-Philipp2, Author              
Tong, Qiong2, Author              
Schüth, Ferdi2, Author              
Thiel, Walter1, Author              
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Research Department Schüth, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445589              

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Free keywords: biomass; computer chemistry; Lewis acids; reaction mechanisms; sustainable chemistry
 Abstract: A joint experimental and computational study on the glucose–fructose conversion in water is reported. The reactivity of different metal catalysts (CrCl3, AlCl3, CuCl2, FeCl3, and MgCl2) was analyzed. Experimentally, CrCl3 and AlCl3 achieved the best glucose conversion rates, CuCl2 and FeCl3 were only mediocre catalysts, and MgCl2 was inactive. To explain these differences in reactivity, DFT calculations were performed for various metal complexes. The computed mechanism consists of two proton transfers and a hydrogen-atom transfer; the latter was the rate-determining step for all catalysts. The computational results were consistent with the experimental findings and rationalized the observed differences in the behavior of the metal catalysts. To be an efficient catalyst, a metal complex should satisfy the following criteria: moderate Brønsted and Lewis acidity (pKa=4–6), coordination with either water or weaker σ donors, energetically low-lying unoccupied orbitals, compact transition-state structures, and the ability for complexation of glucose. Thus, the reactivity of the metal catalysts in water is governed by many factors, not just the Lewis acidity.

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Language(s): eng - English
 Dates: 2014-03-012014-08-262014-09-15
 Publication Status: Published in print
 Pages: 12
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/chem.201402437
 Degree: -

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Title: Chemistry - A European Journal
  Other : Chem. Eur. J.
Source Genre: Journal
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Publ. Info: Weinheim, Germany : VCH Verlagsgesellschaft
Pages: 12 Volume / Issue: 20 (38) Sequence Number: - Start / End Page: 12298 - 12309 Identifier: ISSN: 0947-6539
CoNE: https://pure.mpg.de/cone/journals/resource/954926979058