Two pyrimidine-pyrazole derivatives have been investigated as corrosion inhibitors for
mild steel in acidic medium using weight loss measurement, polarization curve and electrochemical impedance spectroscopy (EIS). The results obtained reveal that these compounds perform as corrosion inhibitors for mild steel in 1 M HCl. The values of inhibition efficiency calculated from three experimental techniques are reasonably in good agreement. The adsorption process of these compounds on surface of mild steel obeys to El Awady isotherm. Also, the adsorption process of inhibitors studied explaining by surface analysis (EDX). This work followed by in silico approach studies.
Firstly, we used Marvinsketch.18 program in order to detect predominant form of inhibitors in electrolytic solution and then computed by Gaussian 09 based on the DFT method at B3LYP/6-31G (d,p).The results obtained theoretically are in good correlation with those obtained experimentally

Title

J Arabian Chemistry

Publisher

elsevier

Publisher Country

Netherlands

Indexing

Thomson Reuters

Impact Factor

4.56

Publication Type

Both (Printed and Online)

Volume

13

Year

2020

Pages

949–5965