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首页> 外文期刊>International Journal of Electrochemical Science >Fluoroquinolones as Corrosion Inhibitors for Mild Steel in Acidic Medium; Experimental and Theoretical Studies
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Fluoroquinolones as Corrosion Inhibitors for Mild Steel in Acidic Medium; Experimental and Theoretical Studies

机译：氟喹诺酮类化合物在酸性介质中作为低碳钢的腐蚀抑制剂;实验与理论研究

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The inhibition of the corrosion of mild steel in H2SO4 by some fluoroquinolones is studied usingexperimental and theoretical methods. Results obtained from the gravimetric method indicate thatciprofloxacin (CFC), norfloxacin (NFC), ofloxacin (OFC) and sparfloxacin (SFC) are good corrosioninhibitors. The adsorption of the inhibitors on mild steel surface is consistent with Langmuiradsorption isotherm. Physical adsorption mechanism is proposed from the calculated thermodynamicparameters for all the compounds studied. Quantum chemical studies indicate that the inhibitionpotentials of these compounds correlate well with the dipole moment () of the molecules and thefraction of electron transferred from the inhibitor to the metal () and the energy gap (ELUMO-HOMO).Fukui functions, electrostatic potentials and frontier molecular orbitals show the inhibitor absorptionpreferences. Correlation between the inhibition efficiencies of the compounds indicated thatquantitative structure activity relationship (QSAR) can adequately be used to study the inhibitionpotentials of CFC, NFC, OFC and SFC. Theoretical values of inhibition efficiency (%IE) obtainedfrom QSAR calculations correlated strongly with the experimental %IE. The local reactivity isanalyzed through the Fukui function and condensed softness indices in order to compare the possiblesites for nucleophilic and electrophilic attacks.
机译：用实验和理论方法研究了氟喹诺酮类对H2SO4中低碳钢腐蚀的抑制作用。从重量法获得的结果表明，环丙沙星（CFC），诺氟沙星（NFC），氧氟沙星（OFC）和司巴沙星（SFC）是良好的缓蚀剂。缓蚀剂在低碳钢表面的吸附与Langmuiradsorption等温线一致。从计算出的所有化合物的热力学参数中提出了物理吸附机理。量子化学研究表明，这些化合物的抑制势与分子的偶极矩（）和从抑制剂转移至金属的电子分数（）和能隙（ELUMO-HOMO）密切相关。福井功能，静电势和前沿分子轨道显示了抑制剂的吸收偏好。化合物的抑制效率之间的相关性表明，定量结构活性关系（QSAR）可以充分用于研究CFC，NFC，OFC和SFC的抑制潜能。从QSAR计算获得的抑制效率（％IE）的理论值与实验％IE密切相关。通过Fukui函数和浓缩的软度指数分析局部反应性，以便比较亲核和亲电攻击的可能位点。

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