Fig. 5: Computational studies.
From: Reverse polarity of amide nitrogen enables expedient access to N-cyano amides
Free energy profiles (kcal mol−1) of the formation of 2 at the TPSS-D3(BJ)/def2-TZVP (SMD, acetonitrile) //TPSS-D3(BJ)/def2-SVP (SMD, acetonitrile) level.
