scholarly journals Corrosion Inhibition Efficiency Of Nicotine Based On Quantum Chemical Study

2018 ◽  
Vol 1 (2) ◽  
pp. 37
Author(s):  
Yayuk Wirayani ◽  
Maria Ulfa ◽  
Yahmin Yahmin
Keyword(s):  
Corrosion Inhibition ◽  
Electron Donor ◽  
Opposite Effect ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Effect Of Substituents ◽  
Inhibitory Efficiency ◽  
Corrosion Inhibition Efficiency ◽  
Electron Withdrawal ◽  
Quantum Parameters

The effect of substituents, electron donor groups (NH2, OH, CH2OH and CH3) and electron withdrawal groups (NO2, COOH, and Cl),  to the efficiency of corrosion inhibition of nicotine has been studied using theoretical studies. The effect of substituents toward the efficiency of corrosion inhibition of nicotine based on quantum parameters (EHOMO, ELUMO, Egap, I, χ, dan ΔN). The efficiency of corrosion inhibition based on quantum parameters is NH2 > OH > CH2OH > CH3 > BN > Cl > COOH > NO2. The addition of electron donor group NH2 has the highest inhibitory efficiency of 99.79 %. In contrast, the presence of electron withdrawal group NO2 has the opposite effect.

A Quantum-chemical Study of the Corrosion Inhibition of Iron by Means of Aniline Derivatives in Hydrochloric Acid

CORROSION ◽  
1976 ◽  
Vol 32 (5) ◽  
pp. 183-187 ◽  
Author(s):  
JAN VOSTA ◽  
JAROSLAV ELIASEK ◽  
PETR KNIZEK
Keyword(s):  
Hydrochloric Acid ◽  
Quantum Chemistry ◽  
Organic Compounds ◽  
Corrosion Inhibition ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Electrochemical Corrosion ◽  
Chemical Study ◽  
Substituted Anilines ◽  
Inhibition Process

Abstract When various properties of organic compounds are to be expressed, it is necessary to explore the connection between their experiment and theory. To determine the mechanism of the inhibition process by organic materials, the electron structure of a set of organic compounds is studied and correlated with their electrochemical corrosion measurements. This paper discusses the inhibition of corrosion in 5% hydrochloric acid by means of p-substituted anilines with respect to quantum chemistry.

Effective corrosion inhibition of mild steel in acidic medium using inexpensive kermes natural dye: experimental and quantum chemical study

2018 ◽  
Vol 65 (6) ◽  
pp. 626-636 ◽  
Author(s):  
Nobl F. El Boraei ◽  
Shimaa Abdel Halim ◽  
Magdy A.M. Ibrahim
Keyword(s):  
Mild Steel ◽  
Corrosion Inhibition ◽  
Density Functional ◽  
Steel Surface ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Functional Theory ◽  
Content Type ◽  
Visible Spectra ◽  
Corrosion Of Steel

PurposeThe purpose of this paper is to test the Natural Kermes dye (NKD) as a cheap and stable corrosion inhibitor for mild steel in 1.0 M HCl and its adsorption mechanism on the steel surface.Design/methodology/approachThe inhibition action of NKD was studied using AC impedance, potentiodynamic polarization, scanning electron microscope (SEM) and UV-visible spectra techniques complemented with quantum study.FindingsHere, the authors show that addition of NKD inhibits effectively the corrosion of steel in HCl solution via its adsorption on the steel surface. The inhibition efficiency of NKD increases with increase in its concentration and decreases with temperature. Potentiodynamic results revealed that NKD acts as a mixed–type inhibitor. Thermodynamic parameters for corrosion and adsorption process were obtained from the experimental data. Moreover, the experimental inhibition efficiencies were correlated with the electronic properties of NKD using density functional theory.Originality/valueTo the best of the authors’ knowledge, this is the first report showing the effect of NKD on the corrosion inhibition of steel.

Quantum chemical study of physical characteristics of Co- and Ni-faujasites

1982 ◽  
Vol 47 (5) ◽  
pp. 1282-1289 ◽  
Author(s):  
Stanislav Beran
Keyword(s):  
Electron Donor ◽  
Quantum Chemical Study ◽  
Chemical Characterization ◽  
Chemical Study ◽  
Hydroxyl Groups ◽  
Strong Electron ◽  
Charge Densities ◽  
Physico Chemical ◽  
Donor Acceptor ◽  
Trivalent Cations

The CNDO/2 method was used for a physico-chemical characterization of faujasite zeolites, modelled by T6O6(OH)12 clusters containing Ni+, Ni2+, Ni(OH)+, Co2+, Co3+, Co(OH)+ cations localized in the SII and SI' cationic positions. It is shown that the cations are bound preferentially to the oxygen atoms of the zeolite skeleton by a strong electron donor-acceptor bond. As the consequence of the bond formation, the electron charge is significantly shifted from a skeleton to the cation. The charge densities calculated on the cations (Ni+ ~ 0.3, Ni2+ ~ 0.35, Co2+ ~ 0.4, Co3+ ~ 1.1 respectively) show that with uni- and bivalent cations the positive charge is in main part compensated by donation of electrons from the skeleton, while with trivalent cations the compensation is only partial. The Ni+ cation possesses significant electron donor properties whereas the Co3+ cation has a strong electron acceptor character. For both cations bivalency appears to be the most stable valent state. Both studied cations show great affinity to hydratation, however, their corresponding hydroxyl adducts - the Ni(OH)+ and Co(OH)+ cations exhibit substantially less acid properties, compared with the hydroxyl groups of the skeleton.

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