Investigation on Purine Corrosion Inhibitions via Quantum Chemical Calculation

• 作者: Fengjuan Wang Jinyang Jiang Shengping Wu
• 来源期刊: 工程与科学中的计算机建模(英文)
• 学科: 工学
• 关键词: ACID solutions ACID INHIBITION DFT calculation MILD steel MODELLING studies
• 年，卷（期）: 2018,（7）
• 页码范围: 1-10
• 页数: 10页
• 分类号: TG1

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.