2010
DOI: 10.1016/j.corsci.2010.04.024
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Experimental and theoretical investigation of organic compounds as inhibitors for mild steel corrosion in sulfuric acid medium

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Cited by 354 publications
(106 citation statements)
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“…The molecular structures were first subjected to geometry optimization using COMPASS force field and then distribution of frontier molecular orbital including the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) obtained from this optimized structure. Although the experimental work here is done entirely in liquid phase, however, based on similar research work [1,[29][30][31] which has employed gas phase theoretical analysis to evaluate the liquid phase experimental results (they obtained satisfactory correlations between gas phase theoretical analysis and liquid phase experimental results), similar theoretical approach is followed.…”
Section: Theoretical Studymentioning
confidence: 99%
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“…The molecular structures were first subjected to geometry optimization using COMPASS force field and then distribution of frontier molecular orbital including the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) obtained from this optimized structure. Although the experimental work here is done entirely in liquid phase, however, based on similar research work [1,[29][30][31] which has employed gas phase theoretical analysis to evaluate the liquid phase experimental results (they obtained satisfactory correlations between gas phase theoretical analysis and liquid phase experimental results), similar theoretical approach is followed.…”
Section: Theoretical Studymentioning
confidence: 99%
“…Similarly, E LUMO represents the ability of the molecule to accept electrons. The lower the values of E LUMO , the more probable it is that the molecule would accept electrons [1,29,30]. DE, the difference of E LUMO and E HOMO , is another important factor that should be considered.…”
Section: Theoretical Considerationsmentioning
confidence: 99%
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“…Normally, a value of standard free energy up to " -20 kJ mol -1 " or less corresponds with the electrostatic interactions that exist between the charged surface electrode and the inhibitor species following the physisorption process. however, when the value of is close to "-40 kJ mol -1" or more indicate to share and transfer of electron density between metal surface and the inhibitor molecules and formed the coordinate bond between them ( define as chemical adsorption ) [60][61][62][63] . Accordingly, the values of both drug inhibitors are less than -40 kJ mol -1 , refers to the physisorption process occurred with electrostatic interactions and associated with other interactions may take place to enhance the adsorb protecting film on the surface electrode via chemical adsorption process.…”
Section: ………………(6)mentioning
confidence: 99%
“…Consequently, the cefixima and aminobenzylpenicillin inhibitors adsorbed on the carbon steel surface electrode in acidic solution through the physical and chemical adsorption types and predominantly with the chemical character [50,60,61].…”
Section: ………………(6)mentioning
confidence: 99%