C23-3 C23-4
Figure1 Four most stable conformations of probe C23
To illustrate the reaction sites within the probe molecule, the
electrostatic potential of C23-1 was analyzed using Multiwfn 3.7 from
the wave function generated under wB2GP-PLYP/def2-TZVP combination from
ORCA program. The electrostatic potential of C23-1 was as shown in
Figure2. Several local maximum and minimum values of electrostatic
potential except those within the
N-CH2-CH3 groups were depicted in the
Figure2 which showed the potential reaction sites with the HSA. The
results were agreed with the previous
work.7