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<p>Structure parameters of (<i>Z</i>)-2-hydroxyridine and 2-pyridone tautomers that coexist under gas-phase conditions are determined with the use of gas electron diffraction (GED) technique accompanied with quantum chemical calculations. In the gas phase, (<i>Z</i>)-2-hydroxyridine is found to be prevailing, and its fraction is gradually decreasing with an increase in temperature. The changes found supplement the data of independent investigations with the use of microwave, infrared, and ultraviolet photoelectron spectroscopies and reveal the probable errors of different methods, which make it necessary to combine different approaches and arrange additional experiments.</p>

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Gas-phase 2-hydroxypyridine/2-pyridone system: temperature dependence of fractions retrieved from electron diffraction data

  • 期刊论文

  • 发表日期：

    2025年4月23日

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  • Yuri V. Soldatkin,
  • Anatolii N. Rykov,
  • Ilya I. Marochkin,
  • Yuri A. Ustynyuk,
  • Yulia V. Novakovskaya,
  • Igor F. Shishkov

摘要

Structure parameters of (Z)-2-hydroxyridine and 2-pyridone tautomers that coexist under gas-phase conditions are determined with the use of gas electron diffraction (GED) technique accompanied with quantum chemical calculations. In the gas phase, (Z)-2-hydroxyridine is found to be prevailing, and its fraction is gradually decreasing with an increase in temperature. The changes found supplement the data of independent investigations with the use of microwave, infrared, and ultraviolet photoelectron spectroscopies and reveal the probable errors of different methods, which make it necessary to combine different approaches and arrange additional experiments.