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Computational chemistry

Making a bad calculation

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Computations of the energetics and mechanism of the Morita–Baylis–Hillman reaction are “not even wrong” when compared with experiments. While computational abstinence may be the purest way to calculate challenging reaction mechanisms, taking prophylactic measures to avoid regrettable outcomes may be more realistic.

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Figure 1: The mechanism of the MBH reaction.

References

  1. Plata, R. E. & Singleton, D. A. J. Am. Chem. Soc. 137, 3811–3826 (2015).

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  1. Arthur Winter is in the Department of Chemistry, Iowa State University, Ames, Iowa 50011, USA,

    Arthur Winter

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  1. Arthur Winter
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Correspondence to Arthur Winter.

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Winter, A. Making a bad calculation. Nature Chem 7, 473–475 (2015). https://doi.org/10.1038/nchem.2267

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