Initial Study of the Effect of Substrates on Tetrahydrozoline and its Nano-Constituent Drugs

In this paper, the effect of halogen compounds on tetrahedrozoline with nanosized fullerene was investigated. First, the structures of Tetrahydrozoline on a fully vectorized nanoclay were optimized with halogen compounds on carbon ۶۹ (R-X: X = F, Cl, Br; R = C۶۰-Tetrahydrozoline-C۶۹-). Then orbital calculations were performed using NBO technique, and structural parameters and bipolar moments of compounds were also analyzed. The results showed that the energy levels of the molecular orbitals (LUMO and HOMO) in the R-F have the lowest values, and C۶۹-F are the shortest bond and the strongest among the C۶۹-X bonds. Comparison of bipolar moments of compounds shows that the more the halogen is heavier, the lower the dipole moment of the compound. All computations were performed using the Hartree-Fake method and the base series ۶-۳۱G * in the Gaussian ۲۰۰۳ software and in the gas phase.