Density Functional Theory Analyses of Non-Covalent Complex Formation of 6-Thioguanine and Coronene


  • Hasan Zandi Department of Chemistry, Faculty of Science, University of Qom, Qom, Iran
  • Kun Harismah Department of Chemical Engineering, Faculty of Engineering, Universitas Muhammadiyah Surakarta, Surakarta, Indonesia



6-Thioguanine, Coronene, Non-covalent, Complex, Adsorption, DFT


Quantum-chemical density functional theory (DFT) calculations were performed to examine the idea complex formation of 6-thioguanine (6TG) and coronene (COR) resulting 6TG@COR. The models were optimized to obtain the stabilized model of 6TG@COR complex system. 6TG was relaxed perpendicularly to the COR surface with possibility of existence of non-classical hydrogen bonds. The complex strength and formation were confirmed by the obtained values of energies for adsorption and frontier molecular orbitals (FMO). Additional visualized infrared (IR) spectra and density of states (DOS) diagrams also confirmed such 6TG@COR complex formation. Further analyses of atomic bond distances and Mulliken charges indicated the most significant changes of atomic features for those atoms of 6TG close to the interacting region with the COR surface. The achievements revealed the possibility of increasing efficiency and reducing deficiency by preventing 6TG from interacting with other substances in the combination mode with the COR surface. As a consequence, the results of this work proposed stable 6TG@COR complex system.


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How to Cite

Zandi, H., & Harismah, K. (2021). Density Functional Theory Analyses of Non-Covalent Complex Formation of 6-Thioguanine and Coronene. Lab-in-Silico, 2(2), 57–62.



Original Research Article