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Understanding corrosion inhibition mechanisms of two B-lactam antibiotics - a theoretical approach

机译：了解两种B-内酰胺类抗生素的腐蚀抑制机理-一种理论方法

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Chemical inhibitors play an important role in the protection and mitigation strategies for retarding corrosion. However, the use of these compounds have been questioned lately, due to the several negative effects they have caused in the environment. Drugs in this regard, seem to be ideal candidates to replace traditional toxic corrosion inhibitors [1]. The β-lactam group of antibiotics can be divided into four groups, i.e. penicillins, cephalosporins, carbapenems and monobactams. Eddy et al. [2,3] pioneered research in the field of penicillins as mild steel corrosion inhibitors. They explained the inhibitory action of penicillin G (Fig. 1a) and penicillin V (Fig. 1b) in terms of their physical adsorption on the surface of mild steel. The inhibitive properties of such compounds can be addressed at the atomic level by quantum chemical calculations, which are being used in an increasingly large number of corrosion studies [4]. In this study, the origin of the observed inhibition properties of penicillin G and penicillin V has been elucidated by using density functional theory (DFT). Quantum chemical parameters such as highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), and energy gap (AE) have been calculated at the B3LYP/6-31+G(d,p) basis set. Theoretical conclusions are validated by the consistency with the experimental findings.
机译：化学抑制剂在缓蚀的保护和缓解策略中起着重要作用。然而，由于它们在环境中引起的一些负面影响，最近对这些化合物的使用提出了质疑。在这方面，药物似乎是替代传统有毒腐蚀抑制剂的理想选择[1]。 β-内酰胺类抗生素可分为四类，即青霉素，头孢菌素，碳青霉烯和单bactams。埃迪（Eddy）等人。 [2,3]作为青铜钢缓蚀剂的青霉素领域的开创性研究。他们从对低碳钢表面的物理吸附方面解释了青霉素G（图1a）和青霉素V（图1b）的抑制作用。这类化合物的抑制性能可通过量子化学计算在原子水平上解决，而量子化学计算已在越来越多的腐蚀研究中使用[4]。在这项研究中，已通过使用密度泛函理论（DFT）阐明了观察到的青霉素G和青霉素V抑制特性的起源。在B3LYP / 6-31 + G（d，p）的基础上计算了量子化学参数，例如最高占据分子轨道能（EHOMO），最低未占据分子轨道能（ELUMO）和能隙（AE）。理论结论与实验结果的一致性得到了验证。

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