期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 24, 期 32, 页码 19011-19028出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp02152h
关键词
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资金
- National Natural Science Foundation of China [22173006]
- Beijing Natural Science Foundation [2222027]
- Open Fund of Guangdong Provincial Key Laboratory of Luminescence from Molecular Aggregates (South China University of Technology) [2019B030301003]
- General Project of Chinese Academic Degrees and Graduate Education Society [2020MSA431]
The field of supramolecular chemistry focuses on the molecular recognition and self-assembly processes through weak non-covalent interactions. Multiscale modeling is an important tool for understanding these behaviors. This review discusses recent progress in the molecular recognition and self-assembly of macrocyclic hosts, providing theoretical guidance for the design and preparation of advanced functional materials.
Supramolecular chemistry focuses on the molecular recognition and self-assembly of various building blocks through weak non-covalent interactions, including anion-pi interactions, hydrogen bonding (HB) interactions, hydrophobic interactions, van der Waals (vdW) interactions, etc., which cooperatively coexist in many systems and dramatically influence the self-assembly process from the molecular level to large-scale complicated assembled structures. The multiscale modeling protocol is a powerful tool in understanding the molecular recognition and self-assembly behaviors of supramolecular systems. It is of great significance to figure out the relationship between non-covalent interactions, host-guest recognition and stimuli-responsive self-assembled structures. In this review, we summarized some representative progress in the molecular recognition and self-assembly of macrocyclic hosts, such as heteroatom-bridged heteroaromatic calixarene, cucurbit[7]uril (CB[7]) and cyclodextrin (CD), by a multiscale modeling protocol in recent years. We believe that this review on host-guest molecular recognition and self-assembly mechanisms will provide theoretical guidance for the rational design and preparation of advanced functional materials in experiments.
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