Electrochemical and quantum chemical parameters of  (-)-(S)-9-flu¬oro-2,3-dihydro-3-methyl-10-(4-methyl-1-pipera-zinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acidas anti-corrosive agent for API 5L X-52 steel

Abeng, F. E.; Ikpi, M. E.; Okpashi, Victor Eshu; Ushie, O. A.; Obeten, M.E.

doi:10.5599/jese.744

Cited by 4 publications

(3 citation statements)

References 20 publications

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“…The higher is the dipole moment of an inhibitor, the stronger is the dipole-dipole interaction of the inhibitor with metal surface, this also indicate that the dipole moment reflect in higher inhibition efficiency [46]. This discussion is in line with the present study, because all the calculated quantum chemical parameter values of this study given in Table 6, are within the acceptable range of values already reported for some excellent corrosion inhibitors [6,[43][44][45].…”

Section: Computational Chemistry Studysupporting

confidence: 90%

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Experimental and theoretical study on the corrosion inhibitor potential of quinazoline derivative for mild steel in hydrochloric acid solution

Abeng

Anadebe²,

Nkom

et al. 2020

J. Electrochem. Sci. Eng.

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Interaction of metal surfaces with organic molecules has a significant role in corrosion inhibition of metals and alloys. More clarification, from both experimental and computational view is needed in describing the application of inhibitors for protection of metal surfaces. In this study, the surface adsorption and corrosion inhibition behavior of metolazone, a quinazoline derivative, on mild steel in 0.02, 0.04, 0.06, and 0.08 M HCl solutions were investigated. Weight loss, potentiodynamic polarization and electrochemical impedance spectroscopy techniques were used. The optimum inhibition efficiencies of 75, 82 and 83 % were found by these three techniques at the optimum inhibitor concentration of 500 mg/L and 303 K. Scanning electron microscopy (SEM) was used to confirm adsorption of quinazoline derivative on the surface of the mild steel. Computational simulations were additionally used to give insights into the interaction between quinazoline inhibitor and mild steel surface. Thermodynamic parameters of mild steel corrosion showed that quinazoline derivative functions as an effective anti-corrosive agent that slows down corrosion process. Potentiodynamic polarization results revealed a mixed-type inhibitor, while the result of the adsorption study suggests that adsorption of the inhibitor on the mild steel surface obeys the physical adsorption mechanism and follows Langmuir adsorption isotherm model.

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Section: Computational Chemistry Studysupporting

confidence: 90%

“…The theoretical value of M for bulk metal is given as 7 eV, while ηM = 0 eV. Note also, that the electrophilicity index ( ) has recently been defined as [15,43,45]:…”

Section: Computational Chemistry Studymentioning

confidence: 99%

Experimental and theoretical study on the corrosion inhibitor potential of quinazoline derivative for mild steel in hydrochloric acid solution

Abeng

Anadebe²,

Nkom

et al. 2020

J. Electrochem. Sci. Eng.

Self Cite

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“…Thus, an increase in the E HOMO value facilitates adsorption of an inhibitor, while the energy of LUMO shows the potential of the molecule to accept electrons. [54][55] The energy gap can also be used to predict the inhibition efficiency of a compound or to develop a theoretical model for explaining the structure and confirmation barrier in many molecular systems. In the same vain, minimum values obtained from the energy gap E LUMO-HOMO gives a unique inhibition efficiency since the energy to displace an electron from the last occupied orbital will be reduced to the barest minimum.…”

Section: Theoretical Modellingmentioning

confidence: 99%

Evaluation of Bitter Kola Leaf Extract as an Anticorrosion Additive for Mild Steel in 1.2 M H2SO4 Electrolyte

Anadebe¹,

Nnaji

Okafor

et al. 2021

S.Afr.j.chem.

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Plant-based material, namely bitter kola leaf, as an additive for surface modification of mild steel in H 2 SO 4 solution was thoroughly scrutinized using electrochemical, theoretical and optimization techniques. The functional groups, of the biomolecules of the bitter kola leaf extract, were examined using Fourier transform infrared spectrometry (FTIR) and gas chromatography-mass spectrophotometry (GC-MS). For clarification purpose, scanning electron microscopy (SEM) was used to inspect the texture of the degraded and inhibited steel after 21 h of immersion. For the response surface methodology (RSM), central composite design of Design-Expert Software was used to optimize the inhibition efficiency as a function of acid concentration, inhibitor concentration, temperature and time. The optimum inhibition efficiency of 93 % was obtained at 0.9 g L -1 bitter kola leaf. The mutual correlation between the considered variables and expected response was adequately interpreted by a quadratic model. The fitness of the model was justified by the following standards which include P-value (<0.0001), adjusted R 2 (0.9843), R 2 (0.991), adequate precision (43.14) and coefficient of variation (2.59). Bitter kola leaf extract behaved as a mixed-type inhibitor and adequately satisfied Langmuir adsorption isotherm. Furthermore, the theoretical modelling revealed the most active molecule of bitter kola leaf responsible for the overall inhibition. The experimental and theoretical results are in agreement that bitter kola leaf extract is a viable corrosion inhibitor of mild steel in H 2 SO 4 solution.

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Insight into corrosion inhibition mechanism of carbon steel in 2 M HCl electrolyte by eco-friendly based pharmaceutical drugs

Abeng

Ikpi

Ushie

et al. 2021

Chemical Data Collections

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Electrochemical and quantum chemical parameters of (-)-(S)-9-flu¬oro-2,3-dihydro-3-methyl-10-(4-methyl-1-pipera-zinyl)-7-oxo-7H-pyrido[1,2,3-de]-1,4-benzoxazine-6-carboxylic acidas anti-corrosive agent for API 5L X-52 steel

Cited by 4 publications

References 20 publications

Experimental and theoretical study on the corrosion inhibitor potential of quinazoline derivative for mild steel in hydrochloric acid solution

Experimental and theoretical study on the corrosion inhibitor potential of quinazoline derivative for mild steel in hydrochloric acid solution

Evaluation of Bitter Kola Leaf Extract as an Anticorrosion Additive for Mild Steel in 1.2 M H2SO4 Electrolyte

Insight into corrosion inhibition mechanism of carbon steel in 2 M HCl electrolyte by eco-friendly based pharmaceutical drugs

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