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 carbonnanotubes (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 frombinding 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 smallestanisotropic magnetic shielding (aniso) constants. The plots of iso, aniso and @ indicatedall shieldingvalues 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 drugand Clonidine drug to SWCNT using HF method and 6-31G* basis set. From HOMO–LUMO Gapcalculation, 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 stablecompound. So, Clonidine beside SWCNT can act better as an electron donor and probably all of itsbiochemical and molecular functions can be accounted for by this function.