Crystals of 4-(2-benzimidazole)-1,2,4-triazole and its hydrate: preparations, crystal structure and Hirshfeld surfaces analysis
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- 作者：Wei Wang ; Yang Ling ; Li-Jing Yang ; Qing-Ling Liu…
- 关键词：4 ; (2 ; Benzimidazole) ; 1 ; 2 ; 4 ; triazole ; Hydrate ; Crystal structure ; Hirshfeld surface
- 刊名：Research on Chemical Intermediates
- 出版年：2016
- 出版时间：April 2016
- 年：2016
- 卷：42
- 期：4
- 页码：3157-3168
- 全文大小：1,527 KB
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35.S.K. Seth, J. Mol. Struct. 1070, 65 (2014)CrossRef - 作者单位：Wei Wang (1)
Yang Ling (1)
Li-Jing Yang (1)
Qing-Ling Liu (1)
Yang-Hui Luo (1)
Bai-Wang Sun (1)
1. School of Chemistry and Chemical Engineering, Southeast University, Nanjing, 211189, People’s Republic of China - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Catalysis
Physical Chemistry
Inorganic Chemistry - 出版者：Springer Netherlands
- ISSN：1568-5675
文摘
Single crystals of compound L (C9H7N5): 4-(2-benzimidazole)-1,2,4-triazole and its hydrate were obtained via slow evaporation. The structures of the crystals were characterized by IR, TGA/DSC and X-ray diffraction analysis. Molecules in crystal 1 are linked by a combination of N–H···N and C–H···N hydrogen bonds into 2D layers, and further stacked into a 3D structure by π···π stacking interactions. Compared to crystal 1, the water molecules play a key role in the construction of the crystal structure of hydrate 2. The 2D layers were formed via O–H···N, O–H···O, N–H···N hydrogen bonds, and further stacked by O–H···O hydrogen bonds and π···π stacking interactions in crystal 2. A detailed analysis of the intermolecular interactions and crystal packing via Hirshfeld surface analysis and fingerprint plots reveals that the structures are stabilized mainly by N···H/H···N, C···H/H···C hydrogen bonds, H···H weak interactions and π···π stacking interactions.