Scholarlink

<p>In this study, a new compound, (Z)-2-(4-(dimethylamino)benzylidene)-5,7-diphenyl-5H-thiazolo[3,2-a]pyrimidin-3(2H)-one <b>(7),</b> was synthesized from a mixture of 4,6-diphenyl-3,4-dihydropyrimidine-2(1H)-thione <b>(4),</b> trichloroacetic acid, acetic anhydride, 4-(dimethylamino)benzaldehyde, and anhydrous sodium acetate in glacial acetic acid. Additionally, compound <b>(4)</b> was prepared by refluxing a mixture of benzaldehyde, thiourea, acetophenone, and glacial acetic acid, with a small amount of concentrated hydrochloric acid. The structure of compound <b>(7)</b> was characterized experimentally using FT-IR (Fourier Transform Infrared Spectroscopy) and <sup>1</sup>H and <sup>13</sup>C-NMR (Nuclear Magnetic Resonance) spectroscopy. To further investigate the structure of <b>(7),</b> Density Functional Theory (DFT) calculations (using the B3LYP/6-311G +  + (d,p) basis set) and Monte Carlo simulations were employed to theoretically determine the ideal molecular structure, vibrational frequencies, and the chemical shifts of its <sup>1</sup>H and <sup>13</sup>C-NMR signals. These methods were also utilized to analyze the adsorption of all chemicals in their neutral form on Fe (110), Cu (111), Al (111), and Sn (111) surfaces, using supercells measuring 6 × 6, as well as dimensions of 14.89 × 14.89 × 28.107 Å<sup>3</sup>. The agreement between the theoretical and experimental spectroscopic results validated the synthesized molecule’s structure. Furthermore, the compound's dipole moment (µ), hardness (ɳ), softness (σ), electronegativity (χ), electrophilicity index (ω), nucleophilicity index (ε), chemical potential (Pi), topological parameters, Fukui function, and thermal energy were examined. To assess their corrosion inhibition efficiency, DFT calculations combined with Monte Carlo studies analyzed the transferred electrons, providing insights into the interactions between the metals (Fe, Al, Cu, Sn) and compound <b>(7).</b> The results indicated a positive correlation between the corrosion inhibitors and the quantum chemical parameters, suggesting that it is possible to predict the performance of these inhibitors without the need for actual tests or experiments.</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

Synthesis, Characterization, DFT, and Theoretical Anticorrosion Study of Benzylidene Diphenyl–Thiazole Pyrimidine Compound

  • 期刊论文

  • 发表日期：

    2025年3月15日

查看全文
  • Ali Rasw Hamad,
  • Karzan Mahmood Ahmed,
  • Rebaz Anwar Omer,
  • Rebaz Obaid Kareem,
  • Yousif Hussein Azeez

摘要

In this study, a new compound, (Z)-2-(4-(dimethylamino)benzylidene)-5,7-diphenyl-5H-thiazolo[3,2-a]pyrimidin-3(2H)-one (7), was synthesized from a mixture of 4,6-diphenyl-3,4-dihydropyrimidine-2(1H)-thione (4), trichloroacetic acid, acetic anhydride, 4-(dimethylamino)benzaldehyde, and anhydrous sodium acetate in glacial acetic acid. Additionally, compound (4) was prepared by refluxing a mixture of benzaldehyde, thiourea, acetophenone, and glacial acetic acid, with a small amount of concentrated hydrochloric acid. The structure of compound (7) was characterized experimentally using FT-IR (Fourier Transform Infrared Spectroscopy) and 1H and 13C-NMR (Nuclear Magnetic Resonance) spectroscopy. To further investigate the structure of (7), Density Functional Theory (DFT) calculations (using the B3LYP/6-311G +  + (d,p) basis set) and Monte Carlo simulations were employed to theoretically determine the ideal molecular structure, vibrational frequencies, and the chemical shifts of its 1H and 13C-NMR signals. These methods were also utilized to analyze the adsorption of all chemicals in their neutral form on Fe (110), Cu (111), Al (111), and Sn (111) surfaces, using supercells measuring 6 × 6, as well as dimensions of 14.89 × 14.89 × 28.107 Å3. The agreement between the theoretical and experimental spectroscopic results validated the synthesized molecule’s structure. Furthermore, the compound's dipole moment (µ), hardness (ɳ), softness (σ), electronegativity (χ), electrophilicity index (ω), nucleophilicity index (ε), chemical potential (Pi), topological parameters, Fukui function, and thermal energy were examined. To assess their corrosion inhibition efficiency, DFT calculations combined with Monte Carlo studies analyzed the transferred electrons, providing insights into the interactions between the metals (Fe, Al, Cu, Sn) and compound (7). The results indicated a positive correlation between the corrosion inhibitors and the quantum chemical parameters, suggesting that it is possible to predict the performance of these inhibitors without the need for actual tests or experiments.