مطالعهDFT روی اثر بازدارندگی از خوردگی سه مشتق تری آزول روی سطح آهن

نوع مقاله : مقاله پژوهشی

نویسنده

گروه شیمی، واحد شهر قدس، دانشگاه آزاد اسلامی، تهران، ایران

چکیده

سه مشتق ‌‌‌تری‌آزول به نام‌‌‌های 5ـ آمینو 1و2و4- تری آزول و 5-آمینو 3- مرکاپتو 1و2و4- تری آزول و 5- آمینو 3- متیل تیو 1و2و4 ـ تری‌آزول به ترتیب با علامت‌‌‌های اختصاری 5-ATA، 5-AMT و 5-AMeTT که به تازگی به عنوان بازدارنده خوردگی روی سطح فلز آهن به روش‌‌‌های آزمایشگاهی مطالعه شده بودند با استفاده از نظریه تابعیت توزیع چگالی (DFT) ، در سطح B3LYP/6-31G(d) برای مطالعه در نظر گرفته شدند. ، انرژی بالاترین اوربیتال مولکولی اشغال شده، ، انرژی پایین‌ترین اوربیتال مولکولی اشتغال نشده،  ، شکاف انرژی بین هومو و لومو، الکترونگاتیوی، NΔ، کسری از انتقال بار و توابع فوکویی محاسبه و بررسی شدند تا بتوان مراکز فعال در واکنش و نوع حمله الکتروفیلی یا نوکلئوفیلی را پیش‌بینی کرد. همپنین ساز و کار واکنش خوردگی بررسی گردید. نتایج محاسباتی با نتایج تجربی تطابق بسیار نزدیکی دارد.

کلیدواژه‌ها

عنوان مقاله [English]

DFT Study on Corrosion Inhibitory Effects of Three Substituted Triazole Derivatives on Iron Surface

نویسنده [English]

  • F. Naderi
Department of Chemistry, Ghods Branch, Islamic Azad University, Tehran, Iran
چکیده [English]

Three derivatives of triazole, namely 5-amino 1,2,4-triazole, 5-ATA, and 5-amino-3-mercapto 1,2,4-triazole, 5 –AMT, and 5-amino-3-methyl thio 1,2,4-triazole,5-AmeTT, which are recently used as corrosion inhibitors for steel, were considered as corrosion inhibitors for the iron surface using density functional theory (DFT), at the B3LYP / 6-31G (d) level. Fukui and Four functions, EHOMO, ELUMO, Eg, and ΔN, are defined as the highest occupied molecular orbital energy, the lowest unoccupied molecular orbital energy, the energy gap between HOMO and LUMO, and a fraction of electron transfer, were calculated respectively. They were evaluated to predict the active reaction sites and the electrophilic or nucleophilic attack. Also, The mechanism of the corrosion reaction was investigated. The computational results were very close to the experimental results.

کلیدواژه‌ها [English]

  • TriAzol
  • Chemical quantum descriptors
  • DFT
  • Fukui function
  • Corrosion inhibitor

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