The Study of the Effect of Changing the Substituted on Eectron and Orbital Properties of the Drug ۲-(naftalin-۱-ilmetil)-۴,۵-dihidro-۱H-imidazol on Nano Structure Fullerene Using Hartree- fock Method

In this research work at The first compounds [C۶۰- ۲-(naftalin-۱-ilmetil)-۴,۵-dihidro-۱H-imidazol-C۶۵-۲X]+ (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 ۶-۳۱G * basis set using Gaussian ۹۸ 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. C۶۵-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 ۳۱, ۵۵, ۶۵ and ۶۳ in the RF has the highest value.

کلیدواژه ها:

Bond length ، Dipole moment ، Fullerene ، ۲-(naftalin-۱-ilmetil)-۴ ، ۵-dihidro-۱H-imidazol