摘要
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.
基金
support from National Natural Science Foundation of China(No.51438003,No.51508091,No.51578143)
This work was also supported by the National Basic Research Program of China“973 Project”(No.2015CB655105).
