The B3LYP/6-31G(d,p) calculations were conducted to establish a correlation between structural electronic properties and corrosion inhibition efficiencies of four quinoxaline derivatives. The Fukui functions reflecting the local reactivity centers were investigated to determine the Fe-complexes by the studied ligands. Three spin multiplicities were examined and the quintet complexes were the most stable. Five types of interactions between Fe and quinoxaline compounds were studied, i.e., Fe–2S, Fe–2O, Fe–ϕ, Fe–S, and Fe–O among 10 complexes. While the calculated binding energies of the chelating bidentate complexes Fe–2O/2S were the lowest, Fe–ϕ presented a higher energy value without loss of aromaticity.

中文翻译：

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一系列用作钢缓蚀剂的喹喔啉衍生物的反应性和铁络合分析

进行 B3LYP/6-31G(d,p) 计算以建立四种喹喔啉衍生物的结构电子特性与腐蚀抑制效率之间的相关性。研究了反映局部反应中心的 Fukui 函数，以确定所研究配体的 Fe 配合物。检查了三个自旋多重性，五重体复合物是最稳定的。研究了 Fe 和喹喔啉化合物之间的五种相互作用，即 Fe-2S、Fe-2O、Fe-φ、Fe-S 和 Fe-O 之间的 10 种配合物。虽然计算出的螯合双齿配合物 Fe-2O/2S 的结合能最低，但 Fe-ϕ 表现出更高的能量值而不会损失芳香性。