The study of the effect of changing the substituted on electron and orbital properties of the drug 2-(naftalin-1-ilmetil)-4,5-dihidro-1H-imidazol on nano structure fullerene using Hartree- fock method

In this research work at The first compounds [C60- 2-(naftalin-1-ilmetil)-4,5-dihidro-1H-imidazol-C65-2X]^+ (X=F,Cl,Br) were optimized. Then the calculation of natural bond orbitals was performed with the NBO technique. All calculations using Hartree- fock the 6-31G * basis set using Gaussian 98 software and in gas phase has been done. The results showed that the energy levels of molecular orbital (HOMO LUMO) in the RF has the lowest value. C65-X has a length of the shortest bond and the bond has most power. Comparison of the dipole moments of compounds shows this trend: RF R-Cl R-Br. Both ratio Core / charge and the valence / charge for carbon atoms 31, 55, 65 and 63 in the RF has the highest value.