Theoretical studies on photo-induced electron transfer process on [Thioridazine].C60 nano-complex; a first principle DFT and TD-DFT

In this study, using the density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods, the physical and chemical properties of the Thioridazineand fullerene C60 nano complex were studied. The most important goal was increasing C60 dipolar moment as a novel drug delivery system to carry Thioridazineand. Several descriptors were used in the ground state, including electrochemical properties based on the HOMO and LUMO orbital energy, hardness, softness, chemical potential, and Mulliken charge. The dipole moment of this nano-complex is about 2.61D, which indicates its moderate solubility in polar solvents. The UV-Vis spectrum obtained with the CAM-B3LYP method shows that the absorption spectrum has blue-shifted by about λ = 24 nm after formation of the complex. Based on the calculations in the excited state and the hole-electron theory in the first three modes, a photo-induced electron transfer (PET) phenomenon was observed at different absorption wavelengths for the complex. Using the Marcus theory of electron transfer, the free energy of activation for electron transfer and the free energy of electron transfer for all PETs were calculated.