Computational study of chemical properties of Captopril drug and the connected form to Fullerene (C60) as a medicine nano carrier

In this research at the first, captopril drug (CA) and its fullerene connected form (FCA) wereoptimized. Natural Bond Orbital (NBO) calculations for these compounds were carried out at theB3LYP/6-31G quantum chemistry level, in the gas phase and the liquid phase. These calculations canbe performed at different accuracy levels depending on the aim of the theoretical study [1]. Forinstance, Density Functional Theory (DFT) can be used to calculate an accurate electronic structure,HOMO and LUMO energies, Mulliken charge of atoms, energetic_orbital levels, chemical hardness,chemical potential and electrophilicity of systems, and finally chemical, physical, biological,pharmacological and industrial of fullerene and fullerene derivatives [4–7]. Theoretical calculationssuch as NBO are very important to understand the pathways of electron transfer in assemblies.Consequently, the obtained results showed that energy orbital levels decreased considerably bylinking structure of Captopril to structure of fullerene C60. In the study some other characteristicssuch as chemical potential, chemical hardness, electrophilicity in these structures; it was found thatthey changed considerably. These changes show dependency of the results, on power of electronaffinity of C60. In another part, the valence electrons populations for carbons, nitrogen, oxygens andhydrogens atoms in similar position for FCA and CA were compared. Finally the data were comparedand discussed.