Computational Investigation on the Effect of Changes in Halogenated on Afrin with Fullerene

Author

Department of Chemistry, K. N. Toosi University of Technology (KNTU), P. O. Box 15875-4416, Tehran, Iran.

10.22034/ijnc.2016.34989

Abstract

In this research at the first Afrin drug or and its fullerene derivative were optimized. Afrin is a nasal congestion drug that acts by contraction of the blood vessels of the arteries and veins. Afrin acts directly on the nasal vessels. Eclipse of the blood vessels in your nose and the sinuses causes the water to be collected and the nasal congestion is reduced. And this medicine is used for colds. The fullerene is made up of a large number of carbon atoms, which is round and spherical. In this research, the early studies [2X- [C60-Afrin-C65 (X = F, Cl, Br) were optimized. All computations were performed using the Hartree-Fake method in the 6-31G * series, using GaussianVoucin 2003 software and in the gas phase. Calculations have shown that by changing the halogenated equations based on the size and changing the electronegative size, the lengths of the connections and The angles change. The results indicate that the C65-X has the shortest bond length and bond strength. As well as the angles, C65-C66-C67 was investigated which has this process. R-F

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