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首页> 外文期刊>International Journal of Electrochemical Science >Quantum Chemical Study of Some Benzimidazole and its Derivatives as Corrosion Inhibitors of Steel in HCl Solution
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Quantum Chemical Study of Some Benzimidazole and its Derivatives as Corrosion Inhibitors of Steel in HCl Solution

机译：盐酸溶液中某些苯并咪唑及其衍生物作为钢缓蚀剂的量子化学研究

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摘要

The relationships between corrosion inhibition performance of three kinds of benzimidazole inhibitorscompounds and their molecular electronic properties have been investigated using quantum chemistrymethod. Quantum parameters such as highest occupied molecular orbital (HOMO), lowest unoccupiedmolecular orbital (LUMO), energy gap between HOMOandLUMO and Mulliken charges have beencalculated at the level of DFT/B3LYP with various basic sets 6-31+G(d), 6-31+G(d,p) and 6- 311+G(d,p). Quantum calculation results were discussed by using linear regression analysis methodwhich found inhibition efficiency had a good linear relationship with HOMO energy, energy gap andtotal charge of substituent group R3. Among three basic sets, 6-311+G(d,p) can provide more accuratecalculation results. It was found the theoretical data were well accorded with reported experimentalresults. Finally, the study may be helpful to design and discover some new homologous inhibitors withgood performance.
机译：利用量子化学方法研究了三种苯并咪唑抑制剂化合物的缓蚀性能与其分子电子性能之间的关系。已经在DFT / B3LYP的水平上使用各种基本集6-31 + G（d），6- 31 + G（d，p）和6-311 + G（d，p）。利用线性回归分析方法讨论了量子计算结果，发现抑制效率与取代基R3的HOMO能，能隙和总电荷具有良好的线性关系。在三个基本集合中，6-311 + G（d，p）可以提供更准确的计算结果。发现理论数据与报道的实验结果非常吻合。最后，该研究可能有助于设计和发现一些性能良好的新型同源抑制剂。

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