Theoretical study of macrocyclic host molecules: from supramolecular recognition to self-assembly

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.

Automated summary

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.