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Studies of C–H Activation and Functionalization: Combined Computational and Experimental Efforts to Elucidate Mechanisms, Principles, and Catalysts

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Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile

Part of the book series: Springer Series in Materials Science ((SSMATERIALS,volume 284))

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Abstract

For many years, the development of new methods and catalytic processes for the functionalization of C–H bonds has been among the primary challenges in the field of synthetic chemistry. The selective functionalization of light alkanes offers the possibility of expanded and more efficient use of natural gas, as the functionalization of larger hydrocarbons (e.g., long chain alkanes or arenes) could afford less expensive processes that are more environmentally benign as well as access to entirely new compounds, and the selective C–H functionalization of more complex organic compounds offers strategies for improved routes to prepare high-value fine chemicals.

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Acknowledgement and Dedication

This contribution is provided to celebrate the many contributions of William A. Goddard III, whose remarkable career has contributed fundamental advancements across an impressive array of disciplines. More importantly, Bill’s impact as a mentor has positively impacted hundreds of individuals who have benefitted from his knowledge, creativity and enthusiasm. It has been a distinct pleasure to collaborate scientifically with Bill, and we consider ourselves fortunate to count him among our friends. TBG acknowledges support from the U.S. Department of Energy, Office of Basic Energy Sciences (DE-SC0000776), and the National Science Foundation (CHE-1465145). JTG acknowledges support from the U.S. National Science Foundation (CHE-1148597 and CHE-1464578).

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Authors and Affiliations

  1. Department of Chemistry, University of Virginia, Charlottesville, VA, 22904, USA

    Nichole S. Liebov, Shunyan Gu, Bradley A. McKeown & T. Brent Gunnoe

  2. Department of Chemistry, North Central College, Naperville, IL, 60540, USA

    Nicholas C. Boaz

  3. Department of Chemistry, Johns Hopkins University, Baltimore, MD, 21218, USA

    **ongyi Huang

  4. Department of Chemistry, Princeton University, Princeton, NJ, 08544, USA

    John T. Groves

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    Sadasivan Shankar

  2. Center for Computing Research, Sandia National Labs, Albuquerque, NM, USA

    Richard Muller

  3. Department of Chemistry, University of Washington, Seattle, WA, USA

    Thom Dunning

  4. Department of Chemistry, University of Hong Kong, Hong Kong, Hong Kong

    Guan Hua Chen

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Liebov, N.S. et al. (2021). Studies of C–H Activation and Functionalization: Combined Computational and Experimental Efforts to Elucidate Mechanisms, Principles, and Catalysts. In: Shankar, S., Muller, R., Dunning, T., Chen, G.H. (eds) Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. Springer Series in Materials Science, vol 284. Springer, Cham. https://doi.org/10.1007/978-3-030-18778-1_34

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