标题：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,
期刊名称：Journal of Materials and Environmental Science
印刷版ISSN：2028-2508
出版年度：2017
卷号：8
期号：1
页码：116-133
出版社：University of Mohammed Premier Oujda
摘要：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 mildsteel in 1 M HCl has been investigated using electrochemical impedancespectroscopy (EIS), potentiodynamic polarization, and gravimetric methods.The results obtained from above methods reveal that M1 is an excellentinhibitor. It gives a maximum inhibition efficiency of 90% at 10-3 M andinhibits corrosion by adsorbing at the mild steel surface. Polarization studysuggested that M1 acts as mixed type inhibitor with some cathodicpredominance. 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 propertieswith the adsorption and inhibition behavior of M1.
关键词： 1;4;benzodiazepine;2;4; dione; EIS; Corrosion; Electrochemical; DFT; Fukui function; Monte Carlo
