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Abstract <p>The primary products of fulvic acid thermolysis under microwave irradiation were studied using DFT quantum chemistry methods with BP86 and B3LYP potentials. The method of relaxation scanning of the most important process paths leading to the rupture of peripheral C–H, C–O and C–C bonds and the formation of atomic hydrogen, HO<sup>•</sup> and <sup>•</sup>CO<sub>2</sub>H radicals was used. Secondary processes lead to the formation of molecular hydrogen, water, and carbon dioxide, respectively.</p>

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Mechanism of Fulvic Acid Decay under the Influence of Microwave Radiation: Results of Quantum Chemical Calculations

  • 期刊论文

  • 发表日期：

    2025年9月14日

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  • S. A. Ananicheva,
  • E. V. Gerasimova,
  • S. V. Zelentsov,
  • N. Yu. Peskov,
  • M. Yu. Glyavin

摘要

Abstract

The primary products of fulvic acid thermolysis under microwave irradiation were studied using DFT quantum chemistry methods with BP86 and B3LYP potentials. The method of relaxation scanning of the most important process paths leading to the rupture of peripheral C–H, C–O and C–C bonds and the formation of atomic hydrogen, HO• and •CO2H radicals was used. Secondary processes lead to the formation of molecular hydrogen, water, and carbon dioxide, respectively.