Tunable Photofluorochromic Switch Driven by Dynamic Through-Space Conjugation

After adjusting the central molecule (the QM layer) to either the cis-keto or trans-keto form, geometry optimization was first performed on the ground state using the CAM-B3LYP/aug-cc-pVTZ level with D3BJ dispersion correction. The optimized geometries of the central molecule in both the cis-keto and trans-keto forms were then used as input files for the subsequent excited-state S1 calculation, still using the QM/MM model at the (TD) CAM-B3LYP/aug-cc-pVTZ level with D3BJ dispersion correction. The optimized crystal cluster files for both the cis-keto and trans-keto forms (S0,min) of the QM layer have been uploaded to Figshare.