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Molecular Face-Rotating Polyhedra: Chiral Cages Inspired by Mathematics

Xue Dong¹, Hang Qu¹, Andrew C-H Sue¹

¹State Key Laboratory of Physical Chemistry of Solid Surfaces, School of Electronic Science and Engineering, Key Laboratory of Chemical Biology of Fujian Province, Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), Innovation Laboratory for Science and Technologies of Energy Materials of Fujian Province (IKKEM) and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

Accounts of Chemical Research

|February 19, 2024

Summary

Researchers explored chiral molecular polyhedral cages inspired by Face-Rotating Polyhedra (FRP). They used mathematical analysis and molecular design to create and study these complex chiral structures.

Area of Science:

Supramolecular Chemistry
Organic Chemistry
Crystallography
Materials Science

Background:

Molecular polyhedral cages offer enclosed cavities and tunable symmetry, including chirality.
Chiral molecular cages are synthesized using stereogenic building blocks or achiral components arranged asymmetrically.
Precise control over chirality in molecular cages remains a significant challenge.

Purpose of the Study:

To present an overview of research on chiral molecular polyhedral cages.
To explore the design and synthesis of Face-Rotating Polyhedra (FRP) inspired by Buckminster Fuller.
To investigate the stereochemical properties and mathematical analysis of these chiral cages.

Main Methods:

Construction of molecular FRP using rigid planar molecules (e.g., truxene) or propeller-like molecules (e.g., tetraphenylethylene).
Utilizing dynamic covalent assembly driven by noncovalent repulsive forces for thermodynamically stable cage formation.
Applying graph theory and coloring problems for mathematical analysis and discovery of novel FRP structures.

Main Results:

Successful synthesis of chiral molecular cages with diverse stereoisomers.
Demonstration of chiral self-sorting and chiral amplification effects within FRP.
Identification of building blocks that establish stable rotational patterns or exhibit dynamic stereochemistry (P/M configurations).

Conclusions:

Chiral molecular polyhedral cages, particularly FRP, can be effectively designed and synthesized.
Mathematical approaches, like graph theory, provide powerful tools for analyzing and discovering new chiral cage structures.
The integration of chirality at the molecular level opens avenues for advanced stereochemical investigations and material design.

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