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.
This is a preview of subscription content, access via your institution
Relevant articles
Open Access articles citing this article.
-
Revisiting kinetic boundary conditions at the surface of fuel droplet hydrocarbons: An atomistic computational fluid dynamics simulation
Scientific Reports Open Access 24 May 2016
Access options
Subscribe to this journal
Receive 12 print issues and online access
$259.00 per year
only $21.58 per issue
Buy this article
- Purchase on Springer Link
- Instant access to full article PDF
Prices may be subject to local taxes which are calculated during checkout
References
Plata, R. E. & Singleton, D. A. J. Am. Chem. Soc. 137, 3811–3826 (2015).
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Winter, A. Making a bad calculation. Nature Chem 7, 473–475 (2015). https://doi.org/10.1038/nchem.2267
Published:
Issue Date:
DOI: https://doi.org/10.1038/nchem.2267