AI Article Synopsis
- The study focused on nucleophilic substitution reactions involving a dichlorovinyl ketone, analyzing both experimental and computational data.
- Experimentally, multiple products were formed, but conventional computational methods failed to predict the presence of a minor stereoisomer.
- A dynamic trajectory analysis on an energy surface effectively explained the varying products and the reaction's stereoselectivity.
Article Abstract
A nucleophilic substitution on a dichlorovinyl ketone was studied experimentally and computationally. A mixture of products is observed experimentally, but a conventional computational analysis does not account for the formation of the minor stereoisomer. Instead, the product mixture is predicted accurately from a dynamic trajectory study on a bifurcating energy surface. The dynamic origin of the stereoselectivity of the reaction is discussed.
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| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3417076 | PMC |
| http://dx.doi.org/10.1021/ol300817a | DOI Listing |
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