Figure 5 Electron density difference between the S0 and S1 of CS-1
The excitation and emitting fluorescence wavelength within probe C23 and CS were analyzed with ORCA program under wB2GP-PLYP/def2-TZVP and CAM-B3LYP/ def2-TZVP method. The results were summarized in Table 1. The calculated λex (wB2GP-PLYP in dmso) values in the table 1 were closed to the experimental values which indicated the red and blue fluorescence channel with probe C23 and CS respectively. Due to unrealized optimization function of first excited state S1 under wB2GP-PLYP function in ORCA program, the CAM-B3LYP functional was utilized for the emitting fluorescence wavelength calculation. Although a clear deviation from the experimental wavelength, a similar trend of wavelength changing with the experimental value was found in the calculation.
Table1 The calculated excitation and emitting fluorescence wavelength (nm) within probe C23 and CS