TY - JOUR ID - 34985 TI - The Study of the Effect of Changing the Substituted on Eectron and Orbital Properties of the Drug 2-(naftalin-1-ilmetil)-4,5-dihidro-1H-imidazol on Nano Structure Fullerene Using Hartree- fock Method JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Sarmad, Arash AD - Department of Chemistry, Faculty of Science, Shiraz University, Shiraz 71454, Iran. Y1 - 2016 PY - 2016 VL - 3 IS - 3 SP - 62 EP - 68 KW - Bond length KW - Dipole moment KW - Fullerene KW - 2-(naftalin-1-ilmetil)-4 KW - 5-dihidro-1H-imidazol DO - 10.22034/ijnc.2016.34985 N2 - 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- fockĀ  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. UR - https://www.ijnc.ir/article_34985.html L1 - https://www.ijnc.ir/article_34985_e1365a82b00de7ecf9a9e44aefd4b8c5.pdf ER -