%0 Journal Article %T Ab Initio Studies: Effect of Various Substituted on Structural Parameters and Charge Transfer Energy of the Nafazolin drug and its Nano Carrier on Fullerene %J International Journal of New Chemistry %I Iranian Chemical Science and Technologies Association %Z 2645-7237 %A Sartipi, Maryam %D 2016 %\ 04/01/2016 %V 3 %N 2 %P 41-46 %! Ab Initio Studies: Effect of Various Substituted on Structural Parameters and Charge Transfer Energy of the Nafazolin drug and its Nano Carrier on Fullerene %K Nafazolin %K Nano Carrier %K Fullerene %K charge transfer energy %R 10.22034/ijnc.2016.34973 %X A fullerene is any molecule composed entirely of carbon, in the form of a hollow sphere.Naphazoline is a sympathomimetic agent with marked alpha adrenergic activity. It is a vasoconstrictor with a rapid action in reducing swelling when applied to mucous membrane. It acts on alpha-receptors in the arterioles of the conjunctiva to produce constriction, resulting in decreased congestion. It is an active ingredient in several over-the-counter formulations including Clear Eyes and Naphcon eye drops.In this research work at The first compounds [C60-Nafazolin-Cn-2X]+ and [Nafazolin-Cn-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 but to be noticed that with same trend in nano carrier dipole moment is reducing. The values of Charge transfer energy for  σ              σ*  (C7 - X26               C5 - N6 ) show this order R-Br> R-Cl > R-F %U https://www.ijnc.ir/article_34973_9da3b2c0a15e476e8155d1540caa4a3f.pdf