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

IF 2.2 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2025-04-23 DOI:10.1007/s11224-025-02507-5

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

引用次数: 0

Abstract

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.

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气相2-羟基吡啶/2-吡啶体系：从电子衍射数据中提取的馏分的温度依赖性

利用气相电子衍射（GED）技术结合量子化学计算，测定了气相条件下共存的(Z)-2-羟基吡啶和2-吡酮互变异构体的结构参数。在气相中，(Z)-2-羟基吡啶占主导地位，其分数随着温度的升高而逐渐降低。发现的变化补充了使用微波、红外和紫外光电子能谱的独立调查数据，并揭示了不同方法可能存在的误差，这使得有必要将不同的方法结合起来并安排额外的实验。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Structural Chemistry 化学-化学综合

CiteScore

3.80

自引率

11.80%

发文量

227

审稿时长

3.7 months

期刊介绍： Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry. We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.