The anticorrosion potency of Sabic mild steel (MS) in 0.5 M H2SO4 solution was enhanced by three
synthetic non-ionic surfactants (NI Surf.) containing pyridine and pyrimidine derivatives. These
compounds are safe, environmentally friendly, and harmless to human health. Chemical and
electrochemical measurements were used to compute the corrosion parameters. The
anticorrosion efficacy increases with increasing the concentration of NI Surf. and with lowering
temperature, surface and interfacial tension, and critical micelle concentration. The effectiveness
of anticorrosion is interpreted due to the spontaneous horizontal adsorption on the surface of
MS by the existence of some active centers that facilitate the adsorption. The adsorption
process obeys Temkin isotherm. Potentiodynamic polarization elucidated that the synthetic NI
Surf. acted as mixed-type inhibitors. Some surface properties were determined and confirm the
anticorrosive effect of these molecules. Quantum chemical parameters as reactivity descriptors
were carried out. It should be noted that the results obtained from computational calculations
of the specifications are in full agreement with the experimental observations. There is good
compatibility between the anticorrosion efficiency obtained from various techniques and
surface properties and quantum chemical calculation.