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14. Toward Benchmarking in Catalysis Science: Best Practices, Challenges, and Opportunities

Author

Bligaard, Thomas, Bullock, R Morris, Campbell, Charles T, Chen, Jingguang G, Gates, Bruce C, Gorte, Raymond J, Jones, Christopher W, Jones, William D, Kitchin, John R, and Scott, Susannah L

Subjects
benchmarking, catalytic performance, computational catalysis, heterogeneous catalysis, molecular catalysis, electrocatalysis, Inorganic Chemistry, Organic Chemistry, Chemical Engineering
Abstract

Benchmarking is a community-based and (preferably) community-driven activity involving consensus-based decisions on how to make reproducible, fair, and relevant assessments. In catalysis science, important catalyst performance metrics include activity, selectivity, and the deactivation profile, which enable comparisons between new and standard catalysts. Benchmarking also requires careful documentation, archiving, and sharing of methods and measurements, to ensure that the full value of research data can be realized. Beyond these goals, benchmarking presents unique opportunities to advance and accelerate understanding of complex reaction systems by combining and comparing experimental information from multiple, in situ and operando techniques with theoretical insights derived from calculations characterizing model systems. This Perspective describes the origins and uses of benchmarking and its applications in computational catalysis, heterogeneous catalysis, molecular catalysis, and electrocatalysis. It also discusses opportunities and challenges for future developments in these fields.

Published
2016

16. Hydrogenation/Dehydrogenation of Unsaturated Bonds with Iron Pincer Catalysis

Author

Jones, William D., Beller, Matthias, Series Editor, Dixneuf, Pierre H., Series Editor, Dupont, Jairton, Series Editor, Fürstner, Alois, Series Editor, Glorius, Frank, Series Editor, Gooßen, Lukas J., Series Editor, Nolan, Steven P., Series Editor, Okuda, Jun, Series Editor, Oro, Luis A., Series Editor, Willis, Michael, Series Editor, Zhou, Qi-Lin, Series Editor, and Soulé, Jean-François, editor

Published
2019
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21. The Effects of Ancillary Ligands on Metal–Carbon Bond Strengths as Determined by C–H Activation

Author

Jones, William D., Beller, Matthias, Series editor, Dixneuf, Pierre H., Series editor, Dupont, Jairton, Series editor, Fürstner, Alois, Series editor, Glorius, Frank, Series editor, Gooßen, Lukas J., Series editor, Ikariya, Takao, Series editor, Nolan, Steven P., Series editor, Okuda, Jun, Series editor, Oro, Luis A., Series editor, Willis, Michael, Series editor, Zhou, Qi-Lin, Series editor, and Doucet, Henri, editor

Published
2016
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24. The Tumor Suppressor Adenomatous Polyposis Coli (apc) Is Required for Neural Crest-Dependent Craniofacial Development in Zebrafish

Author

Liu, Xiaolei, primary, Jones, William D., additional, Quesnel-Vallières, Mathieu, additional, Devadiga, Sudhish A., additional, Lorent, Kristin, additional, Valvezan, Alexander J., additional, Myers, Rebecca L., additional, Li, Ning, additional, Lengner, Christopher J., additional, Barash, Yoseph, additional, Pack, Michael, additional, and Klein, Peter S., additional

Published
2023
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26. Direct Aniline Formation with Benzene and Hydroxylamine.

Author

Liu, Ningyu, Sleck, Matthew D., and Jones, William D.

Subjects
ANILINE, HYDROXYLAMINE, BENZENE, IRON catalysts, FERRIC oxide, HYDROXAMIC acids
Abstract

A single-step method for aniline formation was examined. Using a vanadate catalyst with an iron oxide co-catalyst and hydroxylamine hydrochloride as the amine source, an up to 90% yield of aniline was obtained with high selectivity. Further study showed that the overall reaction was pseudo-second order in terms of hydroxylamine concentration. Regioselective H-D exchange experiments suggest that the C-N bond formation step occurs via an irreversible electrophilic pathway. Based on all of the key observations, a mechanism is proposed. [ABSTRACT FROM AUTHOR]

Published
2023
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29. Mechanistic Studies of Transition Metal-Mediated C–C Bond Activation

Author

Jones, William D., Bayley, Hagan, Series editor, Houk, Kendall N., Series editor, Hunter, Christopher A., Series editor, Ishihara, Kazuaki, Series editor, Krische, Michael J, Series editor, Lehn, Jean-Marie, Series editor, Luque, Rafael, Series editor, Olivucci, Massimo, Series editor, Siegel, Jay S., Series editor, Thiem, Joachim, Series editor, Venturi, Margherita, Series editor, Wong, Chi-Huey, Series editor, Wong, Henry N.C., Series editor, and Dong, Guangbin, editor

Published
2014
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39. ortho-Fluoro or orthoEffect? Oxidative Addition of Zerovalent Nickel into the C–CN Bond of Substituted Benzonitriles

Author

Ateşin, Tülay A., Jones, William D., and Atesin, Abdurrahman C.

Abstract

A recent study of the oxidative addition of zerovalent Ni to the C–CN bond of F-substituted benzonitriles showed significantly increased stabilization of the C–CN oxidative addition products with o-F groups (−6.6 kcal/mol per o-F) compared to m-F groups (−1.8 kcal/mol per m-F). To answer the question of whether this is an o-F effect or an orthoeffect, in this study the effect of CF3and CH3groups on the oxidative addition of the [Ni(dmpe)] fragment [dmpe = 1,2-bis(dimethylphosphino)ethane] to the C–CN bond of benzonitriles has been studied. A density functional theory study of the reaction pathway between η2-CN complexes and the C–CN oxidative addition products shows stabilization of the C–CN oxidative addition product with the electron-withdrawing CF3group and destabilization with the electron-donating CH3group in both tetrahydrofuran and toluene. There is a slightly larger orthoeffect with CF3(−7.4 kcal/mol) than with F. However, due to steric crowding, two o-CF3groups did not show considerably more stabilization than one o-CF3group. There is a linear relationship between ΔG°and the number of metagroups (2.0 kcal/mol stabilization per m-CF3and 0.8 kcal/mol destabilization per m-CH3). On the basis of natural population analysis, as the C–CN bond becomes more polarized, the stability of the C–CN oxidative addition products with respect to the η2-CN complexes increases.

Published
2023
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46. Activation of C-H Bonds: Stoichiometric Reactions

Author

Jones, William D., Brown, John M., editor, Dixneuf, Pierre, editor, Fürstner, Alois, editor, Hegedus, Louis S., editor, Hofmann, Peter, editor, Knochel, Paul, editor, van Koten, Gerard, editor, Marks, Tobin J., editor, Murai, Shinji, editor, Reetz, Manfred, editor, Alper, H., editor, Gossage, R. A., editor, Grushin, V. V., editor, Hidai, M., editor, Ito, Y., editor, Jones, W. D., editor, Kakiuchi, F., editor, van Koten, G., editor, Lin, Y.-S., editor, Mizobe, Y., editor, Murai, S., editor, Murakami, M., editor, Richmond, T. G., editor, Sen, A., editor, Suginome, M., editor, and Yamamoto, A., editor

Published
1999
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