Ab Initio Studies: Effect of Various Substituted on Structural Parameters and Charge Transfer Energy of the Nafazolin drug and its Nano Carrier on Fullerene

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 [C۶۰-Nafazolin-Cn-۲X]+ and [Nafazolin-Cn-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 but to be noticed that with same trend in nano carrier dipole moment is reducing. The values of Charge transfer energy for  σ              σ*  (C۷ - X۲۶               C۵ - N۶ ) show this order R-Br> R-Cl > R-F