ab initio studies: effect of various substituted on structural parameters and charge transfer energy of the nafazolin drug and its nano carrier on fullerene

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