New Insight into the Aromaticity of cyclo-N5-by Constructing 3D Arrays in Crystal Structures

Honglei Xia, Xiujuan Qi, Wenquan Zhang, Shiliang Huang, Siwei Song, Yuji Liu, Jin Luo, Qinghua Zhang

科研成果: 期刊稿件文章同行评审

14 引用 (Scopus)

摘要

Pentazole (HN5) has been actively pursued due to its intriguing aesthetic structure and potential applications as ultrahigh energetic materials. It is generally accepted that cyclo-N5- is a highly symmetric ring with good aromaticity. In this work, we designed two innovative pentazolate salts with 3D arrays in their crystal structures and found that the aromaticity of the cyclo-N5- anion could be damaged by specific weak interactions. In such fascinating crystal structures, multiple cyclo-N5- anions are regularly stacked with two modes ("antiparallel"and "vertical") in the parallelepiped spaces constructed by chain cations, forming 3D arrays of cations and anions, respectively. Notably, the aromaticity of "vertical"cyclo-N5- anions is damaged due to the geometric changes caused by strong local hydrogen bonds at room temperature; meanwhile, the unstable "vertical"cyclo-N5- can be stabilized by sufficiently strong π-πinteractions. This is the first time that the aromaticity of a pentazole ring has been damaged by weak interactions. Such findings not only widen the understanding of aromaticity but also deepen the fundamental understanding of cyclo-N5- and contribute to the emerging pentazole chemistry.

源语言英语
页(从-至)33-39
页数7
期刊Crystal Growth and Design
21
1
DOI
出版状态已出版 - 6 1月 2021
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