In the present work, the corrosion inhibition activity of three Schiff bases benzylidene-pyridine-2-yl-amine (BPA), (4-methylbenzylidene)-pyridine-2-ylamine (4CH₃-BPA), and (4-chloro-benzylidene)-pyridine-2-yl-amine (4Cl-BPA) was investigated using density functional theory (DFT) to study the relationship between electronic parameters and the corrosion inhibition activity. The global energy parameters such as E_HOMO, E_LUMO, ΔE_gap, and Dipole moment (μ), electron involved between inhibitor and the metal atom (ΔN), and total energy of the inhibitor (T.E.) parameters were examined. A good correlation is observed between experimental and theoretical calculations. A new Schiff base with OH functional group (OH-BPA) is designed, and all theoretical calculations were performed to study its potential to act as an anticorrosive material. The effect of the presence of OH functional group at different positions on corrosion inhibition activity is also investigated. The best corrosion inhibition activity is achieved by Schiff base with OH functional group at para position.

中文翻译：

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探索希夫碱作为缓蚀剂：第一原理方法

在目前的工作中，三种席夫碱苄基-吡啶-2-基胺（BPA）、（4-甲基苄基）-吡啶-2-基胺（4CH ₃ -BPA）和（4-氯-使用密度泛函理论 (DFT) 研究苯亚甲基)-吡啶-2-基-胺 (4Cl-BPA) 以研究电子参数与缓蚀活性之间的关系。E _HOMO、E _LUMO、Δ E _gap和偶极矩（μ）等全局能量参数，抑制剂与金属原子之间的电子（Δ N)，并检查了抑制剂的总能量 (TE) 参数。在实验和理论计算之间观察到良好的相关性。设计了一种具有 OH 官能团的新型席夫碱 (OH-BPA)，并进行了所有理论计算以研究其作为防腐材料的潜力。还研究了在不同位置存在 OH 官能团对腐蚀抑制活性的影响。最好的缓蚀活性是由在对位的 OH 官能团的席夫碱实现的。