Experimental,Monte Carlo simulation and quantum chemical analysis of 1,5-di(prop-2-ynyl)-benzodiazepine-2,4-dione as new corrosion inhibitor for mild steel in 1 M hydrochloric acid solution

A new corrosion inhibitor namely,1,5-di(prop-2-ynyl)-benzodiazepine-2,4-dione (m1) has been synthesized and its inhibition action on corrosion of mild steel in 1 m hcl has been investigated using electrochemical impedance spectroscopy (eis),potentiodynamic polarization,and gravimetric methods. the results obtained from above methods reveal that m1 is an excellent inhibitor. it gives a maximum inhibition efficiency of 90% at 10-3 m and inhibits corrosion by adsorbing at the mild steel surface. polarization study suggested that m1 acts as mixed type inhibitor with some cathodic predominance. quantum chemical parameters such as ehomo,elumo,δe,global hardness and softness,electronegativity and fraction of electron transfer (δn) were calculated using dft method to correlate the electronic properties with the adsorption and inhibition behavior of m1. © 2017,university of mohammed premier oujda morocco.