Supramolecular self-assembly between cyclopentanocucurbit[6]uril and 1H-benzotriazole

Dai, Xue; Xiao, Xin; Zheng, Jun; Ma, Yue; Yang, Na Qin; Redshaw, Carl; Ma, Pei Hua

Abstract

In this paper, the host-guest supramolecular interactions between cyclopentanocucurbit[6]uril with 1H-benzotriazole (BTA) have been investigated using 1H NMR spectroscopy, isothermal titration calorimetry (ITC), HPLC-QTOF mass spectrometry, IR spectroscopy, thermogravimetric analysis and single crystal X-ray diffraction. The results show that there is a 1:1 mode of inclusion in BTA@CyP6Q[6], which forms a supramolecular framework through hydrogen bonds and dipole interactions. In addition, the benzene ring of the BTA molecule entered the cavity of CyP6Q[6], while the triazole part resided at the port of the CyP6Q[6]. According to the ITC data, the complexation process for BTA with CyP6Q[6] is mainly driven by enthalpy.

Citation

Dai, X., Xiao, X., Zheng, J., Ma, Y., Yang, N. Q., Redshaw, C., & Ma, P. H. (2024). Supramolecular self-assembly between cyclopentanocucurbit[6]uril and 1H-benzotriazole. Journal of molecular structure, 1296, Article 136937. https://doi.org/10.1016/j.molstruc.2023.136937

• Journal Article Type: Article
• Acceptance Date: Oct 24, 2023
• Online Publication Date: Oct 25, 2023
• Publication Date: Jan 15, 2024
• Deposit Date: Dec 1, 2023
• Publicly Available Date: Oct 26, 2024
• Journal: Journal of Molecular Structure
• Print ISSN: 0022-2860
• Publisher: Elsevier
• Peer Reviewed: Peer Reviewed
• Volume: 1296
• Article Number: 136937
• DOI: https://doi.org/10.1016/j.molstruc.2023.136937
• Public URL: https://hull-repository.worktribe.com/output/4461852