Topological innovation in molecular design: advances in Möbius architectures for functional materials

Abstract Molecular topology fundamentally influences self-assembly, molecular recognition, and dynamic behavior in chemical systems. Among topologically nontrivial architectures, Möbius molecules – defined by a non-orientable, fully conjugated cyclic backbone with an odd linking number (Lk) – represent a unique class of π-conjugated macrocycles distinct from geometrically twisted analogues. Their one-sided surface and topological singularity confer exceptional properties, including intrinsic chirality, delocalized electronic pathways, and unconventional charge transport characteristics, positioning them as promising platforms for applications in optoelectronics, chiral sensing, and molecular electronics. Despite significant synthetic challenges arising from ring strain and conformational instability, recent advances in dynamic covalent chemistry, metal-templated cyclization, and heteroatom incorporation have enabled the construction of stable Möbius nanobelts and heterocyclic macrocycles with tunable redox and photophysical properties. Beyond discrete molecules, Möbius topology has also been extended to supramolecular assemblies and interlocked systems, broadening the functional scope of these structures. This review surveys recent progress in the design, synthesis, and functional exploration of Möbius systems, highlighting the critical role of topology in shaping their structure–property relationships and their emerging impact on supramolecular chemistry and molecular materials science.