DFT studies of the structural, chemical descriptors and nonlinear optical properties of the drug dihydroartemisinin functionalized on C60 fullerene

Abstract

Density Functional Theory (DFT) calculations where performed to study the structural, electronic and nonlinear optical properties, global reactivity descriptors and the solubility of the dihydroartemisinin drug and its functionalization on C60 fullerene. The results of this study show that the geometrical parameters of the studied molecule do not change significantly after its functionalization. Furthermore, the values of the binding and reaction energies are all negative meaning that the binding of dihydroartemisinin to C60 is energetically favorable and the synthesis of our complex structure is possible. By comparing the solvation energies, we found that the functionalization of C60 fullerene improves the solubility of dihydroartemisinin in water. The gap value of functionalized fullerene is about 2.5 eV indicating that it can be considered as a semiconductor material. Finally, the functionalization considerably improves the nonlinear optical properties and the high values of first order hyperpolarizability led us to conclude that our molecules are promising material for nonlinear optical devices.