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Understanding the Inhibition of Mild Steel Corrosion by dianiline Schiff bases: a DFT investigation.

التفاصيل البيبلوغرافية
العنوان: Understanding the Inhibition of Mild Steel Corrosion by dianiline Schiff bases: a DFT investigation.
المؤلفون: Salah Eddine Hachani, Zelikha Necira, Djamel Eddine Mazouzi, Nadia Nebbache
المصدر: Acta Chimica Slovenica, Vol 65, Iss 1, Pp 183-190 (2018)
بيانات النشر: Slovenian Chemical Society, 2018.
سنة النشر: 2018
المجموعة: LCC:Chemistry
مصطلحات موضوعية: dianiline Schiff bases, corrosion, inhibition, mild steel, 1 M H2SO4, DFT, Chemistry, QD1-999
الوصف: Quantum chemical calculations at DFT/B3LYP level of theory with 6-31G, 6-311G, and 6-311G(d,p) basis sets were done to correlate the inhibition of mild steel corrosion in 1 M H2SO4 by four dianiline Schiff bases namely N,N’-Bis(benzylidene)-4,4’-dianiline (DAA), N,N’-Bis (benzylidene)-4,4’-methylenedianiline (MDAA), N,N’ Bis(benzylidene)-4,4’-sulphonyldianiline (SDAA) and N,N’-Bis(benzylidene)-4,4’-oxydianiline (ODAA) with their electronic and structural properties. Quantum chemical parameters such as the EHOMO, ELUMO, energy gap (∆E), dipole moment (µ), global softness (σ), and global hardness (η) were calculated and discussed to provide valuable explanations for the reactivity and selectivity of the studied inhibitors. The results obtained showed a certain relationship to the experimental inhibition efficiency results earlier reported.
نوع الوثيقة: article
وصف الملف: electronic resource
اللغة: English
تدمد: 1318-0207
1580-3155
39708004
Relation: https://journals.matheo.si/index.php/ACSi/article/view/3803; https://doaj.org/toc/1318-0207; https://doaj.org/toc/1580-3155
DOI: 10.17344/acsi.2017.3803
URL الوصول: https://doaj.org/article/f262f39708004644a20e5b6808c581a9
رقم الأكسشن: edsdoj.f262f39708004644a20e5b6808c581a9
قاعدة البيانات: Directory of Open Access Journals
الوصف
تدمد:13180207
15803155
39708004
DOI:10.17344/acsi.2017.3803