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

IF 1.7 4区化学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Journal of Inclusion Phenomena and Macrocyclic Chemistry Pub Date : 2021-05-21 DOI:10.1007/s10847-021-01076-4

Yan-Mei Jin, Dao-Fa Jiang, Ye Meng, Jie Gao, Jun Zheng, Pei-Hua Ma

引用次数: 3

Abstract

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.

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对称双环己六环脲[6]与1h -苯并三唑自组装包合物的晶体结构

采用核磁共振波谱、等温滴定量热法(ITC)、MALDI-TOF质谱和单晶x射线衍射分析等方法，研究了对称双环己六脲[6]脲(CyH2Q[6])与1h -苯并三唑(BTA)之间的主、guest超分子相互作用。从实验结果可以得出BTA@CyH2Q中存在1:1的包合模式[6]。此外，BTA分子的苯环进入CyH2Q的空腔[6]，而三唑部分位于CyH2Q的端口[6]，形成了一个超分子框架。根据ITC, BTA与CyH2Q的络合过程[6]是放热的，主要由焓驱动。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Inclusion Phenomena and Macrocyclic Chemistry Agricultural and Biological Sciences-Food Science

CiteScore

4.10

自引率

8.70%

发文量

期刊介绍： The Journal of Inclusion Phenomena and Macrocyclic Chemistry is the premier interdisciplinary publication reporting on original research into all aspects of host-guest systems. Examples of specific areas of interest are: the preparation and characterization of new hosts and new host-guest systems, especially those involving macrocyclic ligands; crystallographic, spectroscopic, thermodynamic and theoretical studies; applications in chromatography and inclusion polymerization; enzyme modelling; molecular recognition and catalysis by inclusion compounds; intercalates in biological and non-biological systems, cyclodextrin complexes and their applications in the agriculture, flavoring, food and pharmaceutical industries; synthesis, characterization and applications of zeolites. The journal publishes primarily reports of original research and preliminary communications, provided the latter represent a significant advance in the understanding of inclusion science. Critical reviews dealing with recent advances in the field are a periodic feature of the journal.