3-（4-氰基-硫代-苯-3-基）-[1,2,4]硒-重氮[4,5-a]吡啶-4-氯化铵的合成、结构表征、Hirshfeld表面分析和QTAIM分析。

IF 0.6 Q4 CRYSTALLOGRAPHY

Acta Crystallographica Section E: Crystallographic Communications Pub Date : 2025-03-01 DOI:10.1107/S205698902500115X

Alexander A. Sapronov , Evgeny A. Dukhnovsky , Alexey S. Kubasov , Alexander S. Novikov , Maria M. Grishina , Ekaterina V. Dobrokhotova , Milena R. Komarovskikh , Namiq Q. Shikhaliyev , Mehmet Akkurt , Ajaya Bhattarai , Alexander G. Tskhovrebov

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引用次数: 0

摘要

由3,4-二氰基硫代苯与2-吡啶基硒酰氯反应生成的标题化合物C11H6N3SSe+·Cl-作为盐在三斜空间群P1中结晶得到。通过Hirshfeld表面分析揭示的显着特征包括强的硫相互作用（Se⋯Cl和Se⋯S），这也突出了晶体填料中N⋯H/H⋯N， C⋯H/H⋯C和H⋯H接触的重要贡献。利用密度泛函理论（DFT）和分子原子量子理论（QTAIM）在ωB97XD/6-311++G**水平上进一步分析了超分子间的相互作用。

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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Synthesis, structural characterization, Hirshfeld surface analysis and QTAIM analysis of 3-(4-cyanothiophen-3-yl)-[1,2,4]selenadiazolo[4,5-a]pyridin-4-ium chloride

The title compound was produced by the reaction between 3,4-dicyanothiophene and 2-pyridylselenyl chloride and isolated as a salt that crystallizes in the triclinic space group P1. Notable features include strong chalcogen interactions (Se⋯Cl and Se⋯S), as revealed through Hirshfeld surface analysis, which also highlights significant contributions from N⋯H/H⋯N, C⋯H/H⋯C and H⋯H contacts in the crystal packing.

The title compound, C₁₁H₆N₃SSe⁺·Cl⁻, produced by the reaction between 3,4-dicyanothiophene and 2-pyridylselenyl chloride was isolated as a salt that crystallizes in the triclinic space group P1. Notable features include strong chalcogen interactions (Se⋯Cl and Se⋯S), as revealed through Hirshfeld surface analysis, which also highlights significant contributions from N⋯H/H⋯N, C⋯H/H⋯C and H⋯H contacts in the crystal packing. Supramolecular interactions were further analysed using density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) at the ωB97XD/6–311++G** level of theory.

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来源期刊

Acta Crystallographica Section E: Crystallographic Communications Chemistry-Chemistry (all)

CiteScore

1.90

自引率

0.00%

发文量

351

审稿时长

3 weeks

期刊介绍： Acta Crystallographica Section E: Crystallographic Communications is the IUCr''s open-access structural communications journal. It provides a fast, simple and easily accessible publication mechanism for crystal structure determinations of inorganic, metal-organic and organic compounds. The electronic submission, validation, refereeing and publication facilities of the journal ensure rapid and high-quality publication of fully validated structures. The primary article category is Research Communications; these are peer-reviewed articles describing one or more structure determinations with appropriate discussion of the science.