标题：Thermodynamic study and electrochemical Investigation of 4-chloro-1H-pyrazolo [3,4-d]pyrimidine as a corrosion Inhibitor for mild steel in hydrochloric acid Solution
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2017
卷号：8
期号：11
页码：4182-4192
出版社：University of Mohammed Premier Oujda
摘要：The corrosion performance of mild steel in 1 M HCl solution with different concentrations of synthesized 4-chloro-1H-pyrazolo[3,4-d]pyrimidine (CHPP) was investigated by electrochemical measurements. CHPP has significantly inhibited mild steel corrosion in 1 M HCl solution and the inhibition efficiency increased with CHPP concentration. The inhibitor showed more than 87% inhibition efficiency at optimum concentration of 10-3 mol L-1. Potentiodynamic polarization results showed that CHPP was a mixed-type inhibitor with predominately anodic effect. The adsorption of CHPP on mild steel surface was strong and followed Langmuir adsorption isotherm. The relationship between molecular structure of this compound and their inhibition efficiency has been investigated by quantum chemical calculations. The electronic properties such as the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) energy levels, energy gap (LUMO/HOMO), dipole moment and molecular orbital densities were computed.
