新型 5-苯基-1H-吡咯-2-羰基叠氮化物的分子和超分子结构

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Structural Chemistry Pub Date : 2024-02-26 DOI:10.1007/s11224-024-02302-8
Tatiana N. Borodina, Vladimir I. Smirnov, Tatiana E. Fedorova, Elena A. Gyrgenova, Andrey V. Ivanov
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引用次数: 0

摘要

利用 X 射线衍射、红外光谱和量子化学[B3LYP/6-311 + + G**, AIM],详细研究了 5-苯基-1H-吡咯-2-羰基叠氮化物的分子和超分子结构及关联。建立了超分子结构和晶体结构的形成动因。对晶体中的非价相互作用进行了拓扑分析。与其他吡咯-2-羰基叠氮化物相比,5-苯基-1H-吡咯-2-羰基叠氮化物对电离紫外线和 X 射线辐射的敏感性相对较低,其可能的原因已经找到。事实上,这种新的吡咯并氮化物的相对稳定性在于其关联二聚体结构的组织,叠氮片段的氮原子通过氢键参与了这种结构的形成。
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Molecular and supramolecular structures of new 5-phenyl-1H-pyrrol-2-carbonyl azide

Using X-ray diffraction, IR spectroscopy, and quantum chemistry [B3LYP/6–311 +  + G**, AIM], the molecular and supramolecular structures and association of 5-phenyl-1H-pyrrole-2-carbonyl azide were studied in detail. The motives for the formation of supramolecular and crystal structures have been established. A topological analysis of non-valent interactions in the crystal was carried out. A probable reason has been established for the relatively low sensitivity of 5-phenyl-1H-pyrrole-2-carbonyl azide to ionizing ultraviolet and X-ray radiation compared to other pyrrole-2-carbonyl azides. Indeed, the relative stability of the new pyrrolazide lies in the organization of associative dimeric structures, in the formation of which the nitrogen atoms of the azide fragment participate through hydrogen bonds.

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来源期刊
Structural Chemistry
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.
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