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Rahman Hallaj

Rahman Hallaj

Academic rank: Associate Professor
ORCID:
Education: PhD.
ScopusId: 8345774100
HIndex:
Faculty: Faculty of Science
Address: Telephone: +988733664600-8 Postal Code: 66177-15175 Address: University of Kurdistan, Pasdaran St, Sanandaj, Kurdistan, Iran
Phone:

Research

Title
Direct electrochemistry of 8-Oxo-Guanine on the ZnO nanoparticles and molecular modeling of Adsoebed molecules
Type
Presentation
Keywords
ندارد
Year
2011
Researchers Rahman Hallaj ، Keivan Akhtari ، Abdollah Salimi ، bahareh Fakhraei

Abstract

For the first time consecutive cyclic voltammetry was used to immobilization of Guanine oxidation products onto Zinc Oxide nanoparticles. Electrochemical studies have showen well known redox couple corresponding to 8-oxo-guanine/2-amino-1H-purine redox couple on the surface of ZnO nanoparticles. Further investigations indicated that zinc oxide nanoparticles prevent the guanine and 2 amino-1H-pirine from hydrolysis. The ab initio density functional theory (DFT) was used to examine the interaction of guanine oxidation products with the ZnO surfaces using a Zn3O3 cluster model. Geometry optimization, frequencies and adsorption energies for complexes, were calculated at the Density functional theory (DFT) method at the B3LYP/LANL2DZ level of theory. The theorical studies shows that the hydrolysis of 2-amino purine only take place only throw the 2-amino-6H-purine-6,8(9H)-dione and doesn’t take place throw its other tautomer ,” 2-amino-1H-purine-6,8-dione”. We found that 8-Oxo-Guanine and 2-amino-1H-purine-6,8-dione strongly adsorbed by ZnO nanoparticles. The interaction consists of the combination of a Zn-N bond between the Lewis acid Zn and the amine base from Guanine oxidation productes and additional Vander Waals interactions and H bonds. The result of the adsorbtion of guanine oxidation products is a fixed redox couple which prevent from hyrolysis by Zinc oxide.