TY - JOUR ID - 34973 TI - Ab Initio Studies: Effect of Various Substituted on Structural Parameters and Charge Transfer Energy of the Nafazolin drug and its Nano Carrier on Fullerene JO - International Journal of New Chemistry JA - IJNC LA - en SN - 2645-7237 AU - Sartipi, Maryam AD - Department of Organic Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran. Y1 - 2016 PY - 2016 VL - 3 IS - 2 SP - 41 EP - 46 KW - Nafazolin KW - Nano Carrier KW - Fullerene KW - charge transfer energy DO - 10.22034/ijnc.2016.34973 N2 - 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 UR - https://www.ijnc.ir/article_34973.html L1 - https://www.ijnc.ir/article_34973_9da3b2c0a15e476e8155d1540caa4a3f.pdf ER -