Computational chemistry

Making a bad calculation

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.


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

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Correspondence to Arthur Winter.

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Winter, A. Making a bad calculation. Nature Chem 7, 473–475 (2015).

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