In this work, we reported a computational investigation on the interaction between a cycloplatinated thiosemicarbazone (CT) as antiparasitic and antitumor agents with C20 molecule. The solvent impacts were considered by the SCRF based on PCM. The relationships of solvation energies, interaction energy, dipole moment, and N-H stretching frequencies (n(NH)) values with modified-Buckingham function were illustrated. […]
