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Investigation on Purine Corrosion Inhibitions via Quantum Chemical Calculation

Fengjuan Wang1,2, Shengping Wu1,2,*, Jinyang Jiang1,2,*
School of Material Science and Engineering, Southeast University, Nanjing 211189, China.
Jiangsu Key Laboratory of Construction Materials, Nanjing 211189, China.
*Corresponding Author: Shengping Wu. Email: .
Jinyang Jiang. Email: .

Computer Modeling in Engineering & Sciences 2018, 116(1), 1-10. https://doi.org/ 10.31614/cmes.2018.03834

Abstract

Corrosion inhibition performances of three purine derivatives were investigated systematically by employing DFT and molecular modeling. The relationship between macroscopic inhibition efficiency and quantum chemical properties was discussed from multiple perspectives, based on frontier orbital theory, and Fukui function theories. Comparative experimental and theoretical studies were taken, indicating the inhibition efficiency could be analyzed in the order of guanine <2,6-diaminopurine <2,6-dithiopurine. The sulphur atom (S5) was validated to be the most susceptible site for electrophile via quantitative surface analysis.

Keywords

Acid solutions, acid inhibition, DFT calculation, mild steel, modelling studies.

Cite This Article

Wang, F., Wu, S., Jiang, J. (2018). Investigation on Purine Corrosion Inhibitions via Quantum Chemical Calculation. CMES-Computer Modeling in Engineering & Sciences, 116(1), 1–10.



This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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