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Abstract <p>Under microwave condition, tetrasubstituted imidazoles were produced from 9,10-phenanthrenedione, ammonium acetate, primary aryl amine, and various substituted aromatic aldehydes with a yield of 79.8 to 88.7% in the presence of an ionic type <i>N</i>-methyl-2-pyrrolidone acetate catalyst. IR, UV, and <sup>1</sup>H and <sup>13</sup>C NMR spectroscopy were used to characterize the structure of the synthesized compounds. S1 in a 15&#xa0;mg/L solution demonstrated the highest result with a 100% protective effect when the obtained phenanthroimidazole derivatives were tested against sulfate-reducing bacteria as inhibitor-bactericides. Density functional theory (DFT/B3LYP) with the 6-31G(d,p) basis set has been used to determine the theoretical computations of produced substances. Stability, reactivity, chemical hardness, chemical softness, electrophilicity index, electron affinity, and other important quantum parameters were computed. The agreement between the theoretical calculations and the experimental results was observed.</p>

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Inhibitory-Bactericidal Properties of Phenyldiazenylphenyl-Containing Phenanthroimidazoles and DFT Calculations

  • 期刊论文

  • 发表日期：

    2025年7月9日

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  • A. M. Mammadov,
  • V. M. Abbasov,
  • R. A. Jafarova,
  • D. B. Agamaliyeva,
  • U. J. Yolchuyeva,
  • N. S. Orujova,
  • R. R. Mammadova

摘要

Abstract

Under microwave condition, tetrasubstituted imidazoles were produced from 9,10-phenanthrenedione, ammonium acetate, primary aryl amine, and various substituted aromatic aldehydes with a yield of 79.8 to 88.7% in the presence of an ionic type N-methyl-2-pyrrolidone acetate catalyst. IR, UV, and 1H and 13C NMR spectroscopy were used to characterize the structure of the synthesized compounds. S1 in a 15 mg/L solution demonstrated the highest result with a 100% protective effect when the obtained phenanthroimidazole derivatives were tested against sulfate-reducing bacteria as inhibitor-bactericides. Density functional theory (DFT/B3LYP) with the 6-31G(d,p) basis set has been used to determine the theoretical computations of produced substances. Stability, reactivity, chemical hardness, chemical softness, electrophilicity index, electron affinity, and other important quantum parameters were computed. The agreement between the theoretical calculations and the experimental results was observed.