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Article
STUDYING OF CORRELATION BETWEEN THE MOLECULAR

Author: Qhatan Adnan Yousif
Journal: Al-Nahrain Journal of Science مجلة النهرين للعلوم ISSN: (print)26635453,(online)26635461 Year: 2010 Volume: 13 Issue: 3 Pages: 14-23
Publisher: Al-Nahrain University جامعة النهرين

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Abstract

Quantum chemical calculations were performed on the pyrimidne and it is derivatives that it useas corrosion inhibitors of iron electrode, using the semi–empirical method AM1. The highestoccupied molecular orbital energy, lowest unoccupied molecular orbital energy, dipole moment andthe total of electronic energies of the molecules is calculated. the assessment of quantum chemicaland corrosion inhibition efficiency studies were carried out to investigate whether any clear linksexist between the results of quantum chemical calculations and inhibition efficiencies experimentalof pyrimidine and it is derivatives by using a linear model encompassing the charge transferresistance " Rt ". Regression equations, with more reliable of correlation coefficients were derivedbetween Rt and the molecular calculations. The significant correlations is evident indicated that thevariation of the corrosion inhibition with the structure of the inhibitors may be explained in terms ofelectronic properties.

الحسابات الكيميائية ال َ ك  مية أنجزت على مركبالبريميدين ومشتقاته التي تستخدم في العادة كمثبطات تآكللقطب الحديد. باستخدام الطرق الشبة التجريبية المتمثلةبأنموذج أوستن. حسبت طاقة أعلى مدار جزيئي مشغول وطاقة أوطأ مدار جزيئي غير مشغول إضافةً إلى حسابالعزم ذو القطبين و الطاقات الالكترونية للجزيئاتالمدروسة . تقييم المثبط من الناحية الكيميائية ال َ ك  مية والقيمالعملية لكفاءة تثبيط المثبط نُف َذا للتحري عن أي صلاتواضحة تَجِد بين نَتائِجِ الحسابات الكيميائية ال َ ك  مية وكفاءاتالمثبطات العملية المستخدمة لمركب البريميدين ومشتقاتهباستخدام الأنموذج الخطي المعتمد على مقاومة انتقالالشحنة. معاملات الترابط لمعادلات الانحدار المشتقة بينمقاومة انتقال الشحنة والحسابات الجزيئية كانت أكثر وثوق.وضوح معنوية الترابط يشير إلى تباين تثبيط التآكل للمادةالمثبطة مع التركيب الجزيئي قَ  د يو  ضح من ناحية الخواصالإلكترونية


Article
Synthesis, Identification, Theoretical and Experimental Studies of Carbon Steel Corrosion Inhibition in Sea Water by Some New Diazine Derivatives linked to 5-Nitro Isatin Moiety

Authors: Athraa H. Ahmed --- Rehab M. Kubba --- Suaad M. H. Al-Majidi
Journal: Iraqi Journal of Science المجلة العراقية للعلوم ISSN: 00672904/23121637 Year: 2018 Volume: 59 Issue: 3B Pages: 1347-1365
Publisher: Baghdad University جامعة بغداد

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Abstract

This research includes synthesis of new 5-Nitro isatin derivatives starting from 5-nitro-3-(imino acetohydrazide)-2-oxo indole (1) namely 5-nitro-3-[iminoaceto(tetra hydropyridazin-3,6-dione)-2-yl]-2-oxo indole (2); 5-nitro-3-[iminoaceto(hexahydrodiazepine-3,7-dione)-2-yl]-2-oxo indole (3); 5-nitro-3-[iminoaceto (1,2-dihydro pyridiazin-3,6-dione)-2-yl]-2-oxo indole (4); 5-nitro-3-[iminoaceto (8-nitro- 1,2-dihydrophtalazin-3,10-dione)-2-yl]-2-oxo indole (5) and 5-nitro-3-[iminoaceto (1,2-dihydrophtalazin-3,10-dione)-2-yl]-2-oxo indole (6). The derivatives were characterized using FTIR, 1HNMR, 13CNMR and C.H.N.S analysis with the measurement of some physical properties. Quantum mechanical method of the Density Functional Theory (DFT) of B3LYP with a level of 6-311++G (2d, 2p) were used to calculate the geometrical structure, physical properties and inhibition efficiency parameters, were at the equilibrium geometry in four media (vacuum, DMSO, EtOH and H2O). The theoretical results showed that compound (3) was the best corrosion inhibitor among the others. Finally, the corrosion inhibition, kinetics, and thermodynamics studies of the prepared compound (3) for carbon-steel in sea water had been conducted using the potentiodynamic polarization procedure, while the surface changes of the carbon steel were studied using SEM (Scanning Electron Microscopy) and AFM (Atomic Force Microscopy) techniques.

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