In the aim to understand the inhibition action of three 1,5-benzodiazepin-2-one derivatives (i.e. DMBD: 4,7-dimethyl-1,5-benzodiazepin-2-one, PBD: 3-phenyl-1,5-benzodiazepin-2-one, MPBD: 4-methyl-7-phenyl-1,5-benzodiazepin-2-one) against the dissolution of iron in acidic medium, both DFT-based calculations and Monte Carlo-SAA simulations were carried out. As a result, the protonation process was unfavorably affected the reactivity of investigated inhibitors. Further, the solvation free energy (∆G_Solv) can be used as a parameter to inspect the inhibition performance of organic inhibitors. According to Monte Carlo-SAA simulations, the investigated inhibitors exhibited a great tendency to replace pre-adsorbed corrosive entities onto the iron surface and then forming a protective film via a parallel adsorption orientation. Finally, a predicting study pointed out that the MPBD compound is expected to act as a moderate inhibitor for aluminum and copper metals, while lower inhibition efficiency is anticipated in the case of tin in acidic environments.

为了理解三种1,5-苯并二氮杂-2-酮衍生物（即DMBD：4,7-二甲基-1,5-苯并二氮杂-2-酮，PBD：3-苯基-1,5-苯并二氮杂-2-酮，MPBD：4-甲基-7-苯基-1,5-苯并二氮杂-2-酮）对铁在酸性介质中的溶解作用进行了基于DFT的计算和Monte Carlo-SAA模拟。结果，质子化过程不利地影响了所研究抑制剂的反应性。此外，可以将溶剂化自由能（∆G _Solv）用作检查有机抑制剂的抑制性能的参数。根据蒙特卡罗-SAA在模拟中，研究的缓蚀剂表现出很大的趋势，可以将预先吸附的腐蚀实体替换到铁表面，然后通过平行的吸附方向形成保护膜。最后，一项预测性研究指出，MPBD化合物有望作为铝和铜金属的缓和剂，而在酸性环境中使用锡时，则预期其抑制效率会降低。