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

Sartipi, Maryam

doi:10.22034/ijnc.2016.34973

Document Type : Research Paper

Author

Maryam Sartipi

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

https://doi.org/10.22034/ijnc.2016.34973

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

Keywords

References

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International Journal of New Chemistry

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

References

References

Volume 3, Issue 2
April 2016
Pages 41-46

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

References

References

Volume 3, Issue 2April 2016Pages 41-46

Volume 3, Issue 2
April 2016
Pages 41-46