Synthesis and Characterization of New o‐Carboranes‐Based Aggregation‐Induced Emission Molecules with Ultra‐Large Stokes Shift

Abstract Four o ‐carborane‐based aggregation‐induced emission molecules with ultra‐large Stokes shifts were designed and synthesized. To explore the origin of the ultra‐large Stokes shifts (Δλ ≈ 268–294 nm) of the four target molecules, a new molecule named CZ ‐ Ph ‐ PO was synthesized by replacing the o ‐carborane unit in CZ ‐ CB ‐ PO with a benzene ring. It was found that the ultra‐large Stokes shift was the result of the combined action of diphenylphosphinyl and o ‐carborane, in which o ‐carborane was the key group. In addition, combined with the single crystal structure analysis, the effect of halogens on molecular photophysical properties was investigated. Our work provides a reference for the design and synthesis of o ‐carborane‐based fluorescent molecules with ultra‐large Stokes shifts.