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. Author manuscript; available in PMC: 2021 Oct 1.
Published in final edited form as: Nat Chem. 2021 Mar 23:10.1038/s41557-021-00640-2. doi: 10.1038/s41557-021-00640-2

Fig. 3. Gaussian computational experiment to assess the feasibility of the EDD reaction; Case study of TMS-enolates.

Fig. 3.

A simple four step protocol using GAUSSIAN16 is described to predict the efficiency of the EDD reaction; Step 1) Prepare a list of TMS enol ether substrates of interest. Step 2) Use Gaussian software, “GIAO/WP04/aug-cc-pVDZ//B3LYP/6–31+G(d,p)” functional, to calculate the 1H NMR chemical shift of the desired enol ether. Step 3) Use the experimentally generated linear regression to correct the calculated 1H NMR shift of the enol ether. Step 4) Predict the outcome of the EDD reaction.