Li Chun-Xiang, He Jun-Ru, Zhang Yu-Ping, Qu Ling-Bo, Long Pan-Feng, Peng Jia-Li, Cui Cheng-Xing
Postdoctoral Research Base, School of Chemistry and Chemical Engineering, Institute of Computational Chemistry, Henan Institute of Science and Technology, Xinxiang, 453003, P. R. China.
College of Food Science and Engineering, Henan University of Technology, Zhengzhou, 450001, P. R. China.
Chemphyschem. 2025 May 4:e2401026. doi: 10.1002/cphc.202401026.
The reactivity of the bonds in fullerenes is crucial for their chemical modification of their structures. Recent studies demonstrate that fullerenes can be encapsulated as guest molecule in conjugated [n]cyclodibenzopentalene nanohoop, forming intriguing host-guest systems with potential applications in organic material. In this study, the influence of encapsulating C and C fullerenes in a [4] cyclodibenzopentalene nanohoop on their bond reactivity is theoretically investigated. The binding energy of the complex of nanohoop and C is 2.7 kcal mol higher than that of the nanohoop and C, highlighting a substantial interaction. However, the differences in bond reactivity between encapsulated and isolated C and C is relatively small, due to interaction-induced effects from the nanohoop. To understand the origin of these observations, the distortion/interaction analysis was performed . These findings provide insight into how encapsulation affects fullerene reativity and contribute to the broader understanding of weak interactions in supramolecular systems. , The present study on fullerene-nanohoop host-guest system offers new insights into intermolecular weak interactions and enhances our understanding of structural and energetic aspects of molecular recognition and self-assembly in suppramolecular chemistry.
富勒烯中化学键的反应活性对于其结构的化学修饰至关重要。最近的研究表明，富勒烯可以作为客体分子被封装在共轭[n]环二苯并戊搭烯纳米箍中，形成具有潜在有机材料应用价值的有趣主客体体系。在本研究中，理论上研究了在[4]环二苯并戊搭烯纳米箍中封装C和C富勒烯对其键反应活性的影响。纳米箍与C形成的复合物的结合能比纳米箍与C的结合能高2.7千卡/摩尔，突出了显著的相互作用。然而，由于纳米箍的相互作用诱导效应，封装的C和C与孤立的C和C之间的键反应活性差异相对较小。为了理解这些观察结果的起源，进行了畸变/相互作用分析。这些发现为封装如何影响富勒烯反应活性提供了见解，并有助于更广泛地理解超分子体系中的弱相互作用。本研究对富勒烯-纳米箍主客体体系的研究为分子间弱相互作用提供了新的见解，并增强了我们对超分子化学中分子识别和自组装的结构和能量方面的理解。
