Molecular structure and electronic characteristics study of imidazole and dioxol derivatives as corrosion inhibitors : a quantum methodology investigation
العناوين الأخرى
دراسة التركيب الجزيئي و الخصائص الإلكترونية لمشتقان الإيميدازول و الدايوكسول كمثبطات للتآكل : دراسة منهجية الكم
المؤلفون المشاركون
Muftan, Mushtaq Jari
Abu al-Hil, Athir Naji
Radi, Wisam Abd al-Hasan
المصدر
العدد
المجلد 36، العدد 1C (30 يونيو/حزيران 2018)، ص ص. 1-29، 29ص.
الناشر
تاريخ النشر
2018-06-30
دولة النشر
العراق
عدد الصفحات
29
التخصصات الرئيسية
العلوم الاجتماعية (متداخلة التخصصات)
الملخص EN
The quantum chemical calculations were performed for four organic molecules differ in the number and type of hetero atoms namely1,2-di(1H-benzo[d]imidazol-2-yl)ethane(DBIE); 1,2- di(benzo[d][1,3]dithiol-2-yl)ethane(DBTE);1,2-di(benzo[d][1,3]dioxol-2-yl)ethane(DBOE);and(E)- Nꞌ-(benzo[d][1,3]dioxol-2-ylmethyl)-N-(benzo[d][1,3]dithiol-2-yl) formimidamide (BDBF).
Their efficiency as inhibitors for iron corrosion were evaluated in two phases, the first is a studying of molecular structure effect and its physic-chemical properties which included the molar refractivity, lipophilicity coefficient(logP),molecular electrostatic potential(MEP), molecular volume, molecule surface area and molecular polarizability(pol).
Either second phase comprised studying electronic characteristics of molecules such as energy of the highest occupied molecular orbital EHOMO, the energy of the lowest unoccupied molecular orbital ELUMO, ∆EBack−donation , dipole moment (μ), ∆Egap, global softness (σ), global hardness(η), number of transferred electrons(ΔN), global electrophilicity(ω), chemical potential (?), electronegativity (x), ionization potential(E), electron affinity(A), the energy each of electronic, hydration, total, solvation, potential, kinetic, binding and adsorption energy.
The local reactive was studied through Fukui functions where appropriate sites for electrophilic and nucleophilic attacks have been identify and are necessary for adsorption processes on iron surface.
Electronic characteristics of the molecules depends orbital analysis of HOMO and LUMO.
Where it was noted there is satisfactory agreement on that these characteristics clearly affect on inhibition process.
Finally, it was noted that molecules efficiency increases as the following: DBOE˂DBIE˂BDBF˂ DBTE .
نمط استشهاد جمعية علماء النفس الأمريكية (APA)
Muftan, Mushtaq Jari& Radi, Wisam Abd al-Hasan& Abu al-Hil, Athir Naji. 2018. Molecular structure and electronic characteristics study of imidazole and dioxol derivatives as corrosion inhibitors : a quantum methodology investigation. Basrah Journal of Science،Vol. 36, no. 1C, pp.1-29.
https://search.emarefa.net/detail/BIM-902432
نمط استشهاد الجمعية الأمريكية للغات الحديثة (MLA)
Muftan, Mushtaq Jari…[et al.]. Molecular structure and electronic characteristics study of imidazole and dioxol derivatives as corrosion inhibitors : a quantum methodology investigation. Basrah Journal of Science Vol. 36, no. 1C (2018), pp.1-29.
https://search.emarefa.net/detail/BIM-902432
نمط استشهاد الجمعية الطبية الأمريكية (AMA)
Muftan, Mushtaq Jari& Radi, Wisam Abd al-Hasan& Abu al-Hil, Athir Naji. Molecular structure and electronic characteristics study of imidazole and dioxol derivatives as corrosion inhibitors : a quantum methodology investigation. Basrah Journal of Science. 2018. Vol. 36, no. 1C, pp.1-29.
https://search.emarefa.net/detail/BIM-902432
نوع البيانات
مقالات
لغة النص
الإنجليزية
الملاحظات
Includes bibliographical references : p. 26-29
رقم السجل
BIM-902432
قاعدة معامل التأثير والاستشهادات المرجعية العربي "ارسيف Arcif"
أضخم قاعدة بيانات عربية للاستشهادات المرجعية للمجلات العلمية المحكمة الصادرة في العالم العربي
تقوم هذه الخدمة بالتحقق من التشابه أو الانتحال في الأبحاث والمقالات العلمية والأطروحات الجامعية والكتب والأبحاث باللغة العربية، وتحديد درجة التشابه أو أصالة الأعمال البحثية وحماية ملكيتها الفكرية. تعرف اكثر