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

Abstract

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