Investigation on Purine Corrosion Inhibitions via Quantum Chemical Calculation  

作　　者：Fengjuan Wang Shengping Wu Jinyang Jiang 

机构地区：[1]School of Material Science and Engineering,Southeast University,Nanjing 211189,China [2]Jiangsu Key Laboratory of Construction Materials,Nanjing 211189,China

出　　处：《Computer Modeling in Engineering & Sciences》2018年第7期1-10,共10页工程与科学中的计算机建模（英文）

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).

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.

关 键 词：ACID solutions ACID INHIBITION DFT CALCULATION MILD steel modelling studies 

分 类 号：TG1[金属学及工艺—金属学]