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()-1-{2,2-二溴-1-[4-(叔丁基)苯基]乙烯基}-2-(3,4-二甲基苯基)二氮烯的晶体结构与 Hirshfeld 表面分析

Crystal structure and Hirshfeld surface analysis of ()-1-{2,2-di-bromo-1-[4-(-but-yl)phen-yl]ethen-yl}-2-(3,4-di-methyl-phen-yl)diazene.

作者信息

Shikhaliyev Namig G, Cisterna Jonathan, Gajar Ayten M, Niyazova Ayten A, Khalilov Ali N, Khrustalev Victor N, Belay Alebel N, Maharramov Abel M

机构信息

Department of Chemical Engineering, Baku Engineering University, Hasan Aliyev Str. 120, AZ 0101 Baku, Azerbaijan.

Departamento de Química, Universidad Católica del Norte, Av. Angamos 0610, Antofagasta, Chile.

出版信息

Acta Crystallogr E Crystallogr Commun. 2025 Jul 1;81(Pt 8):662-666. doi: 10.1107/S2056989025005390. eCollection 2025 Aug 1.

Abstract

The title azo compound, CHBrN, crystallizes in the triclinic space group 1 (No. 2) with two independent mol-ecules in the asymmetric unit. The mol-ecular structure was analyzed using spectroscopic and crystallographic techniques, confirming the expected configuration and electronic environment. Hirshfeld surface analysis revealed key non-covalent inter-actions such as C-H⋯π, C-H⋯Br, π-π stacking, and halogen bonding, which consolidate the crystal structure. The study provides valuable insights into the structural features and inter-molecular inter-actions of this brominated azo compound, which may have potential applications in optoelectronic materials, dyes, and mol-ecular switches.

摘要

标题为偶氮化合物CHBrN,结晶于三斜空间群P1(编号2),不对称单元中有两个独立分子。利用光谱和晶体学技术分析了分子结构,证实了预期的构型和电子环境。 Hirshfeld表面分析揭示了诸如C-H⋯π、C-H⋯Br、π-π堆积和卤键等关键的非共价相互作用,这些相互作用巩固了晶体结构。该研究为这种溴化偶氮化合物的结构特征和分子间相互作用提供了有价值的见解,其在光电材料、染料和分子开关方面可能具有潜在应用。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/569a/12326485/555d8530a50b/e-81-00662-fig1.jpg

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