DFT/NBO analysis of complexes between nanotubes and anti-HIV drugs

The medicines which have the compound of C-centred and N-centred anti-HIV with single walled carbonnanotube (SWCNT) are examined by density functional theory (DFT) method. DFT was used by chemists and physicistsfor studying the composite features in the last years. We measured the parameters such as Gibbs energy, enthalpy, entropyand thermal energy between nanotube (6, 6) and inhibitors. These cases and medicines show that complex1a is morestable than other complexes. These results show that between these complexes, there are more stable and lesser freeGibbs energy, enthalpy, energy, larger entropy and dipole moment is the complex between SWENT and O- Lamivudine(Complex 1a). Their reaction is exothermic and spontaneous.

Keywords:

Nanotube , Thermodynamic Function , DFT , Anti-HIV , Lamivudine