Open Access

ARTICLE

Investigation on Purine Corrosion Inhibitions via Quantum Chemical Calculation

by Fengjuan Wang¹, Shengping Wu¹, Jinyang Jiang¹

1 School of Material Science and Engineering, Southeast University, Nanjing 211189, China.
2 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.

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Keywords

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