Experimental and computational chemical studies on the corrosion inhibition of new pyrimidinone derivatives for copper in nitric acid.

Inhibition of copper corrosion by some pyrimidinone derivatives, namely; (E)-N-(3-((1,3-dimethyl-2,4,6-trioxohexahydropyrimidin-5-yl)diazenyl)-2,5-diethoxyphenyl)benzamide (MA-975) and(E)-6-(4-((4-chlorophenyl)diazenyl)-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)-1,3 dimethylpyrimidine-2,4(1H,3H)-dione (MA-978C) in 1.0 M nitric acid (HNO 3 ) was studied using weight loss (WL), electrochemical impedance spectroscopy (EIS), and potentiodynamic polarization (PP) measurements. The efficiency of inhibition increases as the concentration of inhibitor increases, and it also increases as the temperature increases. With the addition of the examined inhibitors, significant corrosion protection was obtained, and (MA-975) showed a very promising % IE (89.59%) at 21 × 10 -6  M using the (WL) method. The polarization data revealed that these compounds act as mixed-type compounds and are adsorbed on the copper surface following Langmuir adsorption isotherm forming a protective thin film protecting the metal in the corrosive media. Scanning electron microscopy (SEM) and Energy Dispersive X-ray were used to examine the surface morphology of copper samples. Quantum calculations and Monte Carlo simulation techniques were applied with informative yields and the results matched the experimental findings.