Fig. 4: Mechanistic studies.

A Proposed mechanism of Z/E isomerization of 3a. B TDDFT studies of Z/E isomerization of 3a. The Gibbs free energy (in kcal/mol) profiles for the photocatalytic Z/E isomerization and the optimized structures of critical intermediates. All energies were calculated at the M06-2X/def2-TZVPP(SMD)// M06-2X/def2-SVP(SMD).