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

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.