Thermodynamic function of complexes between nanotubes and anti- HIV drugs: a Theoretical approach

DFT method, especially hybrid useful methods have developed to a strong quantum chemical tool to assignthe electronic structure of composites DFT was used by chemists and physicists for studying the composite features inthe last years. Different useful exchanges and correlations are usually used in the structure of DFT method. In thispaper measured the parameters such as bond length, natural bond orbital (NBO), mulliken charges, hybrid, hyperconjugation, HOMO-LUMO gap between nanotube (6, 6) and inhibitors. HOMO-LUMO gap is usually associated withchemical stability against electronic excitation with a larger distance like greater stability. Result show the formed bondbetween oxygen and carbon is stronger and has more S share in hybrid, so the bond lengths become less.

کلیدواژه ها:

Nanotube ، Thermodynamic Function ، DFT ، HIV-1 integrase