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 [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