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首页> 外文期刊>Der Pharma Chemica: journal for medicinal chemistry, pharmaceutical chemistry and computational chemistry >Copper corrosion inhibition by 2-Thiobenzylbenzothiazole in 2M nitric acid
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Copper corrosion inhibition by 2-Thiobenzylbenzothiazole in 2M nitric acid

机译：2-硫代苄基苯并噻唑在2M硝酸中对铜的腐蚀抑制作用

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2-Thiobenzylbenzothiazole (2TBBT) has been used as corrosion inhibitor for copper corrosion in 2.0 M nitric acid. The studies were conducted, using mass loss and a quantum chemical method based on Density Functional Theory (DFT). The corrosion rate was found to be concentration and temperature dependent. Information on adsorption of the molecule on the copper surface was assessed through isotherms, including Langmuir, Freundlich and Flory Huggins. The best fit was obtained with the modified Langmuir adsorption isotherm. Thermodynamic adsorption functions and activation ones were determined and analysed. They show a spontaneous adsorption and a chemisorption process. Quantum chemical calculations at B3LYP level with 6-31G (d) basis set lead to molecular descriptors such as EHOMO (energy of the highest occupied molecular orbital), ELUMO (energy of the lowest unoccupied molecular orbital), Δ (energy gap) and (dipole moment). The global reactivity descriptors such as (electronegativity), (hardness), (softness) and (electrophilicity index) were derived using Koopman’s theorem and analysed. The local reactivity parameters, including Fukui functions and local softness were determined and discussed. Furthermore, the relative electrophilicity / and relative nucleophylicity / were also determined and analysed. Experimental and theoretical data are in good agreement.
机译：2-硫代苄基苯并噻唑（2TBBT）已用作2.0 M硝酸中铜腐蚀的缓蚀剂。使用质量损失和基于密度泛函理论（DFT）的量子化学方法进行了研究。发现腐蚀速率与浓度和温度有关。通过等温线（包括Langmuir，Freundlich和Flory Huggins）评估了分子在铜表面的吸附信息。使用改良的Langmuir吸附等温线可获得最佳拟合。确定并分析了热力学吸附函数和活化函数。它们显示出自发吸附和化学吸附过程。在B3LYP级别以6-31G（d）为基础的量子化学计算会导致分子描述子，例如EHOMO（最大占据分子轨道的能量），ELUMO（最小未占据分子轨道的能量），Δ（能隙）和（偶极矩）。使用库普曼定理推导并分析了整体反应性描述符，例如（电负性），（硬度），（柔软度）和（亲电性指数）。确定并讨论了包括Fukui函数和局部柔软度在内的局部反应性参数。此外，还确定并分析了相对亲电性/和相对亲核性/。实验和理论数据吻合良好。

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