Fig. 7: Hammett analysis, Nonlinear effect studies and DFT calculations. | Nature Communications

Fig. 7: Hammett analysis, Nonlinear effect studies and DFT calculations.

From: Catalytic asymmetric tandem Heck/Sonogashira reaction enabling access to versatile chiral bridged ring scaffolds

Fig. 7

a The Hammett correlation plots of substrates 1 or 13a with 2a. b The Hammett correlation plots of substrates 2 with 1a or 13a. c Nonlinear effect studies for the reaction between 1a or 13a and 2a. d Gibbs free energy profile for the reaction of 1a and 2a. e Gibbs free energy profile for the reaction of 13a and 2a. The DFT model established at the SMD(DMSO for 1a or Acetone for 13a)//PWPB95-D4/def2-TZVPP//C-PCM(DMSO for 1a or Acetone for 13a)/PBE0-D4/def2-TZVP(for Pd)/def2-SVP (for other atoms) level.

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