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