2020
DOI: 10.3390/coatings10111086
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Quantum Chemical and Monte Carlo Simulation Studies on Inhibition Performance of Caffeine and Its Derivatives against Corrosion of Copper

Abstract: Performance tests on caffeine’s corrosion inhibition properties and their derivatives against copper corrosion have been previously reported experimentally using gravimetric and electrochemical analyses. The test was able to measure the efficiency of their corrosion inhibition accurately. However, the caffeine and its derivatives’ structure patterns and coating mechanisms when interacting with metals during copper corrosion inhibition have not been explained in detail by experimental studies. In the present st… Show more

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Cited by 42 publications
(16 citation statements)
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“…The ΔE value can be used to assess the relative reactivity of the inhibitor The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) surfaces are shown in Figure 11. The HOMO surfaces provide information on the sites of the molecule in which the most loosely bound electrons are likely to be donated to the metal, while the LUMO surfaces show the regions in which electrons from the metal are likely to be back-donated to the inhibitor [41,43]. For NO 2 − , the largest portion of the HOMO concentrated around the π-bonds of the oxygen bonding where resonance occurs.…”
Section: Resultsmentioning
confidence: 99%
“…The ΔE value can be used to assess the relative reactivity of the inhibitor The highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) surfaces are shown in Figure 11. The HOMO surfaces provide information on the sites of the molecule in which the most loosely bound electrons are likely to be donated to the metal, while the LUMO surfaces show the regions in which electrons from the metal are likely to be back-donated to the inhibitor [41,43]. For NO 2 − , the largest portion of the HOMO concentrated around the π-bonds of the oxygen bonding where resonance occurs.…”
Section: Resultsmentioning
confidence: 99%
“…However, these results also had to be proved, by agreement, with the experimental findings. Besides, Hadisaputra et al [50] tried to explain the ability of caffeine and its derivatives (theophylline and theobromine) to protect copper from dissolution using theoretical density functional theory (DFT), and Monte Carlo simulation studies. The molecular structure of the used methylxanthines is illustrated in Figure 5.…”
Section: Chloride Mediamentioning
confidence: 99%
“…The π-electrons of the pyridine ring are found to form donoracceptor interactions with the vacant d-orbital of the Fe atoms with the substituents orienting upwards towards the solution of H þ and Cl À ions. The fraction of electrons, ΔN quantifies the transfer of electrons from the molecule to the metal, where electrons go from the less electronegative to the more densely packed Fe surface (equation 10) [38,39]. Although the magnitude of electron transfer for pyridine and its derivatives exhibited to be the lowest, this suggests an energetically favorable process where electrons from the heterocyclic ring are transferred unto the Fe atoms.…”
Section: Theoretical Calculationsmentioning
confidence: 99%