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Journal Article

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

MPS-Authors
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Cheng,  Gui-Juan
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Drosos,  Nikolaos
Research Group Morandi, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Morandi,  Bill
Research Group Morandi, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Supplementary Material (public)

cs7b04209_si_001.pdf
(Supplementary material), 2MB

cs7b04209_si_002.xyz
(Supplementary material), 127KB

Citation

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.


Cite as: https://hdl.handle.net/21.11116/0000-0001-695B-4
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.