Molecular structure of 3-cyano-4-azido-1,2,5-oxadiazole 2-oxide studied by means of gas electron diffraction and quantum chemical calculations

IF 2.1 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Structural Chemistry Pub Date : 2024-11-04 DOI:10.1007/s11224-024-02403-4

N. V. Lobanov, A. N. Rykov, A. V. Stepanova, D. A. Kalugin, A. A. Larin, L. L. Fershtat, I. F. Shishkov

引用次数: 0

Abstract

For the first time, structure of the 3-cyano-4-azido-1,2,5-oxadiazole 2-oxide (3-cyano-4-azidofuroxan, CAziFO) molecule in the gas phase was studied by means of gas electron diffraction (GED) and quantum chemical calculations. Equilibrium parameters of the molecule were found. The data obtained were compared with those of related compounds studied using gas electron diffraction and X-ray diffraction. It was demonstrated that the best agreement with experiment was obtained at the B3LYP/aug-cc-pVTZ level of theory. The information obtained on the molecular structure of free CAziFO will be useful for structural studies of compounds containing furoxan fragments.

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用气体电子衍射和量子化学计算方法研究了3-氰-4-叠氮-1,2,5-恶二唑2-氧化物的分子结构

利用气相电子衍射（GED）和量子化学计算方法，首次研究了3-氰-4-叠氮-1,2,5-恶二唑2-氧化物（3-氰-4-叠氮呋喃，CAziFO）分子在气相中的结构。得到了分子的平衡参数。所得数据与气体电子衍射和x射线衍射研究的相关化合物进行了比较。结果表明，在理论的B3LYP/aug-cc-pVTZ水平上与实验结果最吻合。获得的游离CAziFO的分子结构信息将对含有呋喃嘧啶片段的化合物的结构研究有用。

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.