Fig. 6: Computational studies.
From: Halogencarbene-free Ciamician-Dennstedt single-atom skeletal editing
a Free energy profiles for the formation of gem-difluoromethylene intermediate Int8. b Free energy profiles for Michael addition and CsF/DMSO-assisted formal 1,3-H transfer of Int8 leading to quinoline-3-carboxaldehyde 56. Calculations were carried out at the SMD(DMSO)-M06/6-31 G(d,p)-SDD(Cs) level of theory. Energies are in kcal/mol. Distances are in angstroms. Most hydrogen atoms in 3D structures are omitted for clarity.
