Crystal structure of self-assembled inclusion complex of symmetric dicyclohexanocucurbit[6]uril with 1H-benzotriazole.

The host and guest supramolecular interactions between symmetric dicyclohexanocucurbit[6]uril (CyH₂Q[6]) and 1H-benzotriazole (BTA) were investigated using nuclear magnetic resonance spectroscopy, isothermal titration calorimetry (ITC), MALDI-TOF mass spectrometry and single-crystal X-ray diffraction analysis. From the experimental results, it was concluded that there was a 1:1 mode of inclusion in BTA@CyH₂Q[6]. In addition, the benzene ring of the BTA molecule entered the cavity of CyH₂Q[6], while the triazole part was at the port of the CyH₂Q[6], forming a supramolecular framework. According to ITC, the complexation process for BTA with CyH₂Q[6] is exothermic and mainly driven by enthalpy. [ABSTRACT FROM AUTHOR]