Fengjuan Wang1,2, Shengping Wu1,2,*, Jinyang Jiang1,2,*
CMES-Computer Modeling in Engineering & Sciences, Vol.116, No.1, pp. 1-10, 2018, DOI: 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. More >
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