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Ethanol Upgrading with N,N,N-Pincer-Based Ru Catalysts: Delineating Key Factors Governing Catalyst Evolution and Stability

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    Research Article

    Ethanol Upgrading with N,N,N-Pincer-Based Ru Catalysts: Delineating Key Factors Governing Catalyst Evolution and Stability
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    ACS Catalysis

    Cite this: ACS Catal. 2024, 14, 11, 8456–8462
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    https://doi.org/10.1021/acscatal.4c01361
    Published May 15, 2024
    Copyright © 2024 American Chemical Society
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    Abstract

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    The 5-CH3-bpi (bpi = 1,3-bis(2′-pyridylimino)isoindolate) ruthenium catalyst is among the most active catalysts to generate higher order alcohols from ethanol, via the Guerbet reaction, yet the reason(s) for this beneficial CH3-subsitution position (5- relative to 4- and 6-) were not known. To understand the influence of this unique positional activity, we report a mechanistic investigation of the N,N,N-pincer Ru(bpi)(PPh3)2Cl catalyst. In situ IR and ex situ NMR/ESI-MS analyses of catalytic reactions identified a series of Ru carbonyl species generated during catalysis. We find that the primary decomposition pathway is via hydrogenolysis of the bpi ligands and that incorporating a methyl group at the 5-position disfavors this deactivation pathway.

    Copyright © 2024 American Chemical Society

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    Supporting Information

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acscatal.4c01361.

    • General considerations; GC-FID quantification of Guerbet alcohol yields; calibration curves; ex situ ESI-MS/NMR analysis; in situ IR/GC-FID analysis; synthetic procedures; catalyst reactivity studies; computational details; NMR/IR spectra of synthesized compounds; crystallographic data (PDF)

    • Optimized DFT Geometries (ZIP)

    • XRD structures of II (CIF)

    • XRD structures of III-OMe (CIF)

    • XRD structures of Ru-1-H (CIF)

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    Cited By

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    This article is cited by 1 publications.

    1. Linlin Yang, Cheng Zhang, Yingzhi Ren, Zhao-Xu Chen, Guixiang Zeng. Theoretical Insight into Cp*Ir-Catalyzed Upgrading of Ethanol to n-Butanol: The Crucial Role of Cs2CO3. Organometallics 2025, Article ASAP.
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    ACS Catalysis

    Cite this: ACS Catal. 2024, 14, 11, 8456–8462
    Click to copy citationCitation copied!
    https://doi.org/10.1021/acscatal.4c01361
    Published May 15, 2024
    Copyright © 2024 American Chemical Society
    Request reuse permissions

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