Inhibitory Effect of Some Methylxanthines on Copper Corrosion in 1M HNO3: Experimental, DFT and QSPR Studies
Victorien Kouakou, TIGORI Mougo André, Amadou Kouyaté, Paulin Marius Niamien
J. Pure App. Chem. Res. Vol 10, No 1 (2021), pp.
Submitted: June 15, 2020     Accepted: February 16, 2021     Published: March 05, 2021

Abstract



Inhibition corrosion of metals by using organic compounds has become an unavoidable means. So, in this work, the effect of methylxanthines on copper corrosion inhibition in 1M HNO3 was investigated by mass loss measurements and by two theoretical approaches: Density Functional Theory (DFT) and Quantitative Structure-Property Relationship (QSPR.) Quantum chemical calculations based on DFT at the B3LYP/6-31G(d) level permit to establish a correlation between the quantum chemical parameters and the experimental inhibition efficiency (IE %). It was found that inhibition efficiencies increase with increasing temperature and immersion time. In addition, the QSPR approach was used to find the best set of parameters for each molecule. This set of parameters make it possible to characterize the inhibition performance of the tested molecules solution significantly. The theoretical calculations are consistent with the experimental results.


Keywords : Methylxanthines, Mass loss measurements, DFT, QSPR, Copper corrosion


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