Figure2 Electrostatic potential of C23-1
The electron excitation process within the probe C23 was analyzed under
TDDFT method within the ORCA program. The structure difference between
the ground state S0 and lowest excited state
S1 were small for all four conformations. The electron
density difference between the S0 and S1as shown in Figure3a and Figure3b for C23-1 and C23-4 respectively could
show the electron transfer in the excitation process. The electron
density difference between the S0 and S1in C23-2 and C23-3 were similar to C23-1 and C23-4 respectively. The
electron transfer in the excitation process could be indicated from hole
region (h+, orange) to electron region (e-, green) in the figures. As
can be seen from Figure3, the electron excitation in the probe C23
should be charge transfer process.