背景:腐蚀,由于与环境的化学反应而导致的材料降解在经济和环境方面都提出了重大挑战。它影响到各个行业,包括建筑,交通运输,和制造业,导致设备故障,安全隐患,和增加维护成本。香豆素衍生物由于其固有的化学性质和生物降解潜力而显示出希望。在这项研究中,对一系列香豆素衍生物进行了计算机检查,以揭示它们对Fe(110)和Cu(111)表面的潜在腐蚀抑制性能。研究的化合物包括香豆素(2H-色烯-2-酮,1),呋喃香豆素(7H-furo[3,2-g]chromen-7-one,2),二氢呋喃香豆素(2,3-二氢-7H-呋喃[3,2-g]苯并吡喃-7-酮,3),吡喃并香豆素-线性型(8,8-二甲基-2H,8H-吡喃并[3,2-g]吡喃-2-酮,4),pyrano香豆素角型(8,8-二甲基-2H,8H-吡喃并[2,3-f]chromen-2-one,5),双香豆素(3,3'-亚甲基双(2H-色烯-2-酮),6),和苯基香豆素(4-苯基-2H-色烯-2-酮,7).研究结果表明,双香豆素衍生物6在Fe(110)表面表现出最低的吸附能,而相同的能量绝对值约为Cu(111)表面的两倍。这是由于在与Fe(110)表面相互作用时,两个香豆素片段都参与的金属表面上形成了6分子的平面构型,而一个香豆素片段与Cu(111)表面相互作用。
方法:采用密度泛函理论(DFT)计算研究香豆素衍生物的电子性质。使用的具体计算方法是B3LYP,与6-311++G(d,P)基础设置。首先对每种香豆素衍生物进行几何优化以找到最稳定的分子结构。电子性质,偶极矩,并计算了分子静电势面。利用MonteCarlo模拟模拟了香豆素衍生物在金属表面的吸附行为。即,Fe(110)和Cu(111)。这些模拟允许可视化所研究的分子与金属表面的相互作用,这对它们作为腐蚀抑制剂的功能至关重要。本研究提供了对所应用的香豆素衍生物的腐蚀抑制潜力的全面了解。从这些方法中获得的见解可以为有效的,既环保又高效的可持续腐蚀抑制剂。
BACKGROUND: Corrosion, the degradation of materials due to chemical reactions with their environment presents significant challenges both economically and environmentally. It affects various industries, including construction, transportation, and manufacturing, leading to equipment failures, safety hazards, and increased maintenance costs. Coumarin derivatives have shown promise due to their inherent chemical properties and potential for biodegradability. In this study, a series of the
coumarin derivatives were examined in silico to reveal their potential corrosion inhibition properties toward the Fe(110) and Cu(111) surfaces. The compounds investigated include
coumarin (2H-chromen-2-one, 1), furanocoumarin (7H-furo[3,2-g]chromen-7-one, 2), dihydrofurano
coumarin (2,3-dihydro-7H-furo[3,2-g]chromen-7-one, 3), pyrano
coumarin-linear type (8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one, 4), pyrano
coumarin-angular type (8,8-dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one, 5), bicoumarin (3,3\'-methylenebis(2H-chromen-2-one), 6), and phenyl coumarin (4-phenyl-2H-chromen-2-one, 7). The findings suggest that the bicoumarin derivative 6 exhibits the lowest adsorption energy with the Fe(110) surface, while the same energy absolute value is about two times lower for the Cu(111) surface. This is due to the formation of a planar configuration of a molecule of 6 on the metal surfaces with the participation of both coumarin fragments upon interacting with the Fe(110) surface, while one
coumarin fragment interacts with the Cu(111) surface.
METHODS: Density functional theory (DFT) calculations were employed to study the electronic properties of the coumarin derivatives. The specific computational method used was B3LYP, a hybrid functional that combines with the 6-311 + + G(d,p) basis set. Each coumarin derivative was first subjected to a geometry optimization to find the most stable molecular structure. Electronic properties, dipole moments, and molecular electrostatic potential surfaces were calculated. The Monte Carlo simulations were used to model the adsorption behavior of the coumarin derivatives on metal surfaces, namely, Fe(110) and Cu(111). These simulations allowed to visualize interaction of the studied molecules with the metal surfaces, which is crucial for their function as corrosion inhibitors. The present study provides a comprehensive understanding of the corrosion inhibition potential of the applied coumarin derivatives. The insights gained from these methods can inform the development of effective, sustainable corrosion inhibitors that are both environmentally friendly and highly efficient.