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<p>Since corrosion causes significant harm to the environment and economy, sustainable corrosion inhibitors are essential. This study set out to examine Anti-corrosion ability of a number of closely related polycyclic compounds of flavone derivatives, namely 5,7-dimethoxyflavone (<b>1</b>), 4′,5,7-trimethoxyflavone (<b>2</b>), 3′,4′,5′-trimethoxyflavone (<b>3</b>), 5-hydroxy-3,3′,4′,7-tetramethoxyflavone (<b>4</b>), tangeretin (<b>5</b>), 3,3′,4′,5,6,7,8-heptamethoxyflavone (<b>6</b>), 3′,5,7-trihydroxy-4′,5′,6-trimethoxyflavone (<b>7</b>) and 3′,4′,5,7-tetrahydroxy-3,6,8-trimethoxyflavone (<b>8</b>), using the DFT/B3LYP/6-311 + + G(d, p) basis set. Monte Carlo simulations were used to reveal the adsorption of the investigated compounds on the Cu(111) surface. The results showed that all compounds exhibited excellent or good molecule-to-metal electron charge transfer, with compounds <b>6</b> and <b>8</b> performing the best, followed by compounds <b>2</b>,<b> 4</b>,<b> 5</b>, and <b>7</b>. According to the simulations, compound <b>6</b> and compound <b>7</b> exhibited the lowest adsorption energy, which can likely be attributed to the significant role of the methoxy and hydroxy substituents on both benzene rings. This analysis indicates that compounds <b>6</b> and <b>7</b> are the most promising candidates for preventing corrosion on copper.</p> Graphical Abstract <p></p>

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Potential Corrosion Inhibition Properties of Flavone Derivatives on the Cu(111) Surface: A Combined DFT and Monte Carlo Simulation Study

  • 期刊论文

  • 发表日期：

    2025年1月8日

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  • Rebaz Anwar Omer,
  • Yousif Hussein Azeez,
  • Rebaz Obaid Kareem,
  • Lana Omer Ahmed,
  • Damir A. Safin

摘要

Since corrosion causes significant harm to the environment and economy, sustainable corrosion inhibitors are essential. This study set out to examine Anti-corrosion ability of a number of closely related polycyclic compounds of flavone derivatives, namely 5,7-dimethoxyflavone (1), 4′,5,7-trimethoxyflavone (2), 3′,4′,5′-trimethoxyflavone (3), 5-hydroxy-3,3′,4′,7-tetramethoxyflavone (4), tangeretin (5), 3,3′,4′,5,6,7,8-heptamethoxyflavone (6), 3′,5,7-trihydroxy-4′,5′,6-trimethoxyflavone (7) and 3′,4′,5,7-tetrahydroxy-3,6,8-trimethoxyflavone (8), using the DFT/B3LYP/6-311 + + G(d, p) basis set. Monte Carlo simulations were used to reveal the adsorption of the investigated compounds on the Cu(111) surface. The results showed that all compounds exhibited excellent or good molecule-to-metal electron charge transfer, with compounds 6 and 8 performing the best, followed by compounds 2, 4, 5, and 7. According to the simulations, compound 6 and compound 7 exhibited the lowest adsorption energy, which can likely be attributed to the significant role of the methoxy and hydroxy substituents on both benzene rings. This analysis indicates that compounds 6 and 7 are the most promising candidates for preventing corrosion on copper.

Graphical Abstract