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

Document Type: Research Paper

Author

Department of Organic Chemistry, Faculty of Chemistry, University of Mazandaran, Babolsar, Iran.

Abstract

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

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References

[1] E. S. Papazoglou, In Handbook of Building Materials for Fire Protection; Ed.: C. A. Harper, McGraw-Hill, New York, 4.1. (2004).
[2] E. D. Weil, In Kirk-Othmer Encyclopedia of Chemical Technology, John Wiley, New York, 4, 976 (1993).
[3] B. E. Maryanoff, A. B. Reitz, Chem. Rev., 89,863 (1989).
[4] G. A. Freeman, J. L. Rideout, W. H. Miller, J. E. Reardon, J. Med. Chem., 35, 3192 (1992).
[5] B. Kaboudin, R. Nazari, Tetrahedron Lett., 42, 8211 (2001).
[6] D.Y. Kim, D. Y. Rhie, Tetrahedron, 53, 13603(1997).
[7] G. M. Kosolapoff, L. Maier, Eds., Organic Phosphorus Compounds; Willey-Interscience, adivision of John Wiley & Sons, Inc (1972).
[8] I. Yavari, M. Anary-Abbasinejad, Z. Hossaini,Org. Biomol. Chem., 1, 560 (2003)
[9] M. Thangarathinavelu, A.K. Tripathi, T.C.Goel, I.K. Varma, J. Appl. Polym. Sci., 51,
1347 (1994).
[10] G.G.Wallace, G.M. Spinks, L.A.P.Kane-Maguire, P.R. Teasdale, Conductive
Electroactive Polymers, 2nd ed., CRC Press,Boca Raton, FL, 121–177 (2003).
[11] W. Yin, J. Li, Y. Li, Y.Wu, T. Gu, Polym.Int., 42, 276 (1997).
[12] Y.M. Lee, J.H. Kim, J.S. Kang, S.Y. Ha,Macromolecules, 33, 7341 (2000).
[13] S. Venkatachalam, P.V. Prabhakaran,Synth. Met., 97, 141 (1998).
International Journal of New Chemistry

Volume 3, Issue 2
Spring 2016
Pages 41-46

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