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  Computational Study of B(C6F5)3-Catalyzed Selective Deoxygenation of 1,2-Diols: Cyclic and Noncyclic Pathways

Cheng, G.-J., Drosos, N., Morandi, B., & Thiel, W. (2018). Computational Study of B(C6F5)3-Catalyzed Selective Deoxygenation of 1,2-Diols: Cyclic and Noncyclic Pathways. ACS Catalysis, 8(3), 1697-1702. doi:10.1021/acscatal.7b04209.

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cs7b04209_si_001.pdf (Supplementary material), 2MB
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 Creators:
Cheng, Gui-Juan1, Author              
Drosos, Nikolaos2, Author              
Morandi, Bill2, Author              
Thiel, Walter1, Author              
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Research Group Morandi, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2040309              

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Free keywords: boron catalyst; DFT; diols; reaction mechanism; selective deoxygenation
 Abstract: The selective deoxygenation of polyols has emerged as an attractive approach to transform biomass-derived polyols into valuable building blocks. Herein, we present a theoretical study on the boron-catalyzed selective deoxygenation of terminal 1,2-diols. The computational results explain the different product distributions obtained with different silanes and unveil the critical role of the cyclic siloxane intermediate. Compared to noncyclic pathways, the cyclic pathway facilitates the initial deoxygenation process because the cyclic structure minimizes the steric repulsions between the reagents. It avoids overreduction because the generated bulky disiloxane moiety hinders the second deoxygenation.

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Language(s): eng - English
 Dates: 2017-12-082018-01-112018-03-02
 Publication Status: Published online
 Pages: 6
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1021/acscatal.7b04209
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Title: ACS Catalysis
  Abbreviation : ACS Catal.
Source Genre: Journal
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Publ. Info: Washington, DC : ACS
Pages: - Volume / Issue: 8 (3) Sequence Number: - Start / End Page: 1697 - 1702 Identifier: Other: 2155-5435
CoNE: https://pure.mpg.de/cone/journals/resource/2155-5435