TY  - EJOU
AU  - Wang, Fengjuan  
AU  - Wu, Shengping  
AU  - Jiang, Jinyang  

TI  - Investigation on Purine Corrosion Inhibitions via Quantum Chemical Calculation
T2  - Computer Modeling in Engineering \& Sciences

PY  - 2018
VL  - 116
IS  - 1
SN  - 1526-1506

AB  - 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.
KW  - Acid solutions
KW  -  acid inhibition
KW  -  DFT calculation
KW  -  mild steel
KW  -  modelling studies

DO  - 10.31614/cmes.2018.03834