Theoretical Study of the Corrosion Inhibition Performance of 4-Phenylazopyrazolo-3.5-diamine and its Derivatives

الموضوعات

علوم بحتة وطبيعية

الملخص

The inhibitive performance of 4-phenylazopyrazolo-3,5-diamine (L1) and some of its derivatives, namely, 4- (2-methylphenylazo) pyrazolo -3,5 - diamine (L2), 4-(3 methylphenylazo) pyrazolo -3,5- diamine (L3), 4- (4-methylphenylazo) pyrazolo -3,5-diamine (L4), 4- (2-methoxyphenylazo) pyrazolo -3,5- diamine (L5), 4- (3-methoxyphenylazo) pyrazolo-3,5-diamine (L6) and 4- (4-methoxyphenylazo)pyrazolo-3,5-diamine (L7) on the corrosion of iron were theoretically investigation by the density functional theory (DFT) with the hybrid B3LYP functional .Quantum chemical methods were employed in order to investigate the structural modifications of systems resulting from substitution of methyl and methoxy groups substituted at the o-, m- and p- position of the phenyl ring attached to the pyrazol core via azo group. All inhibitiors under probe have been optimized using B3LYP in the presence of the sophisticated 6-311++G(d,p) basis set where polarized and diffused function were introduced to all heavy atoms and hydrogen in inhibitors involved in the study. Protonated and non-protonated inhibitors have been optimized in both gas phase and aqueous media. Aqueous media calculations have been performed by DFT(B3LYP)/6-311++G(d,p) in the presence of the approximate model of integration equation formation polarizable continuum method (IEF-PCM).The global and local quantum chemical descriptors, as well as Monte Crlo molecular dynamics were simulated and correlated with the available experimental data. The global quantum chemical descriptors; energy of the highest occupied molecular orbital (EHOMO), energy of the lowest unoccupied molecular orbital (ELUMO), Ionization energy (I), Electron affinity (A), Energy gap ( Egap), electronegativity ( ), chemical potential ( ), hardness ( ), softness ( ), electropbhilicity ( ), nucleophilicity ( ),dipole moment (DM), the fractions of electrons transferred (?N), the energy of back donation (?Eb-d), electronic charge accepting capability and the initial molecule-metal interaction energy (??) and total natural negative charge (Qmax) were calculated using B3LYP/6-311++G(d,p) to all of the inhibitors used in the study .Local quantum chemical descriptors; Fukui indices ( +, -, 0) and their related indices, local softness and local electrophilicity ( and , where = +, - or 0), local dual fukui indices ( f ), dual local softness ( ) and dual philicity ( ) were also investigated. The adsorption behaviors of the studied compounds on Fe (110) surface were investigated using Monte Carlo Simulations approach. The adsorption energies calculated using mentioned molecules on iron metal surfaces are found in full agreement with the experimental data.Calculations revealed that both of global and local quantum descriptors are highly correlated with the experimental data.Polarizability( ), molar volume(MV), electronic energy and total natural negative charg (Qmax) descriptors were the highest correlated with the experimental data and could be considered to examine the inhibitor effect.

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التعريف والنوع

رقم الوثيقة

fdb9c5c1-217e-44e6-8d78-593a8b06ebe2

رقم العقد

0

نوع الوسائط

Crawler

نوع المحتوى

الرسائل العلمية

صيغة المصدر

رسائل ماجيستير

نوع الملف

pdf text

أسماء الملفات

2103241_1.pdf

بيانات النشر

ألقاب المؤلفين

[{"name_ar":"Hassan Tamous","title_ar":"اشراف","title_en":"Supervision"},{"name_ar":"Mohammed Hassan Rida","title_ar":"اعداد","title_en":"Preparation"},{"name_ar":"Zaki Soliman Safi","title_ar":"اشراف","title_en":"Supervision"}]

اللغة

English

المصدر والدورية

اسم المصدر

Theoretical Study of the Corrosion Inhibition Performance of 4-Phenylazopyrazolo-3.5-diamine and its Derivatives

المحتوى والصفحات

عدد الصفحات

0

إشراف وإعداد

الإشراف

Hassan Tamous, Zaki Soliman Safi

الإعداد

Mohammed Hassan Rida

الاقتباسات الببليوغرافية