Investigation of nuclear magnetic resonance (NMR) and Binding Energies Clonidine Drug-Carbon Nano Tube: A Theoretical Study

In this work, we have studied binding of Clonidine drug (C9H9Cl2N3) with zigzag single walled carbon nanotubes (SWCNT) (5, 0) by theoretical methods of theory using Gaussian 09 software package. Binding energies, NMR parameters and HOMO- LUMO Gap energy were calculated. Results from binding energies indicate that it is possible thermodynamically to bind Clonidine drug to SWCNT. The calculated NMR parameters exhibit that Cl57 and H83 atoms have the highest and smallest anisotropic magnetic shielding (aniso) constants. The plots of iso, aniso and @ indicatedall shielding values but , show more negative shielding values at the HFin B-C1G* basis set. The values of HOMO, LUMO and HOMO–LUMO Gap energies are calculation for Clonidine drug and Clonidine drug to SWCNT using HF method and 6-31G* basis set. From HOMO–LUMO Gap calculation, it can be seen that HOMO- LUMO Gap energy of decrease in the order: Clonidine >Clonidine-SWCNT and by decreasing of HOMO- LUMO Gap energy, would be more stable compound. So, Clonidine beside SWCNT can act better as an electron donor and probably all of its biochemical and molecular functions can be accounted for by this function.