@article { author = {Sarmad, Arash}, title = {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}, journal = {International Journal of New Chemistry}, volume = {3}, number = {3}, pages = {62-68}, year = {2016}, publisher = {Iranian Chemical Science and Technologies Association}, issn = {2645-7237}, eissn = {2383-188X}, doi = {10.22034/ijnc.2016.34985}, abstract = {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.}, keywords = {Bond length,Dipole moment,Fullerene,2-(naftalin-1-ilmetil)-4,5-dihidro-1H-imidazol}, url = {https://www.ijnc.ir/article_34985.html}, eprint = {https://www.ijnc.ir/article_34985_e1365a82b00de7ecf9a9e44aefd4b8c5.pdf} }