Scholarlink

Abstract <p>This study investigated the potential corrosion inhibition of a series of eight chalcone derivatives using in silico analysis on Fe (110) and Cu (111) surfaces. The compounds examined include six cyclic chalcones (<b>C1–C6</b>) and two acyclic analogues (<b>C7–C8</b>). The electronic properties of these chalcone derivatives were analyzed using Density Functional Theory (DFT) and Natural Bond Orbital (NBO) analysis. With the B3LYP hybrid functional and 6-311++G(d,p) level of theory. The geometry optimization was performed to identify the most stable molecular structures, followed by calculations of molecular electrostatic potential surfaces, dipole moments, and electronic characteristics. Molecular Electrostatic Potential (MEP) mapping was performed to understand the molecule’s chemical reactivity and intermolecular interactions. Monte Carlo (MC) simulations were used to model the adsorption behavior of chalcone derivatives on Cu (111) and Fe (110) metallic surfaces, offering insights into their interactions with these metals. According to the results, the chalcone derivative <b>C5</b> has the lowest adsorption energy on the Fe (110) surface and a significantly lower adsorption energy – roughly half – on the Cu (111) surface. This disparity is attributed to the planar configuration of the <b>C5</b> molecule, where both chalcone fragments engage with the Fe (110) surface, but only one interacts with the Cu (111) surface. This study improves our understanding of chalcone derivative corrosion inhibition, enabling the development of ecologically benign and effective corrosion inhibitors.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

DFT and Monte Carlo Simulations for Evaluating Chalcone Derivatives as Potential Corrosion Inhibitors

  • 期刊论文

  • 发表日期：

    2025年10月1日

查看全文
  • Yousif Hussein Azeez,
  • Rebaz Anwar Omer,
  • Dyari Mustafa Mamand,
  • Kosrat N. Kaka,
  • Rebaz Obaid Kareem,
  • Damir A. Safin

摘要

Abstract

This study investigated the potential corrosion inhibition of a series of eight chalcone derivatives using in silico analysis on Fe (110) and Cu (111) surfaces. The compounds examined include six cyclic chalcones (C1–C6) and two acyclic analogues (C7–C8). The electronic properties of these chalcone derivatives were analyzed using Density Functional Theory (DFT) and Natural Bond Orbital (NBO) analysis. With the B3LYP hybrid functional and 6-311++G(d,p) level of theory. The geometry optimization was performed to identify the most stable molecular structures, followed by calculations of molecular electrostatic potential surfaces, dipole moments, and electronic characteristics. Molecular Electrostatic Potential (MEP) mapping was performed to understand the molecule’s chemical reactivity and intermolecular interactions. Monte Carlo (MC) simulations were used to model the adsorption behavior of chalcone derivatives on Cu (111) and Fe (110) metallic surfaces, offering insights into their interactions with these metals. According to the results, the chalcone derivative C5 has the lowest adsorption energy on the Fe (110) surface and a significantly lower adsorption energy – roughly half – on the Cu (111) surface. This disparity is attributed to the planar configuration of the C5 molecule, where both chalcone fragments engage with the Fe (110) surface, but only one interacts with the Cu (111) surface. This study improves our understanding of chalcone derivative corrosion inhibition, enabling the development of ecologically benign and effective corrosion inhibitors.