Reviving Fused-ring Currents on Pentagonal Bipyramidal Cages
4 affiliations
- 1Lingang Laboratory
- 2School of Life Science and Technology
- 3ShanghaiTech University
- 4School of Physical Science and Technology
Abstract
The coexistence of 2D π-aromaticity and 3D σ-aromaticity within a single edge-fused molecule remains an open question, as the two aromatic subsystems are often assumed to be electronically incompatible. Here we fuse benzene, C 7 H 7 + and C 7 H 7 – onto the pentagonal-bipyramidal B 7 H 5 /C 2 B 5 H 5 fragment and systematically vary the fusion-edge composition (B–B, B–C, C–C), evaluating the 2D ring with GIMIC bond currents, NICS, ISE and EDDB. The 3D cage aromaticity remains essentially intact in aromatic cases, whereas the fate of the 2D ring depends strongly on the ring type and the fusion edge. Benzene fusion gives only weakly aromatic 2D rings, while C7H7 + fused through boron-rich edges develops a desymmetrized through-edge current path and sustains strong diatropic circuits up to 13.2 nA/T, restoring magnetic communication between the 2D ring and the 3D cage. Adding two electrons instead produces local paratropic circuits on the 2D rings via a HOMO-to-LUMO rotational transition. Throughout these systems the four descriptors diverge within both aromatic and antiaromatic series.
Related
- The overlooked ZIF: reviving [Cu(imidazolato) ₂ ] from 1960s literature
- Framework-Templated Single Clathrate Hydrate Cages in Metal–Organic Frameworks
- Encapsulation of f-block elements in borocarbide cages: Synthesis of a magnetic NdB3C3 clathrate
- Controlling Chiral Self-Sorting in Truxene-Based Self-Assembled Cages
- Mixed thiolate/alkoxide antimony cages for stable reversed-bilayer vesicle self-assembly
BibTeX
@misc{yu2026reviving,
title = {{Reviving Fused-ring Currents on Pentagonal Bipyramidal Cages}},
author = {Guo Yu and Zhanchao Meng and Guangxin Liang},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15009778/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009778/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Reviving Fused-ring Currents on Pentagonal Bipyramidal Cages
AU - Guo Yu
AU - Zhanchao Meng
AU - Guangxin Liang
PY - 2026
DA - 2026/10/02
PB - ChemRxiv
DO - 10.26434/chemrxiv.15009778/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15009778/v1
AB - The coexistence of 2D π-aromaticity and 3D σ-aromaticity within a single edge-fused molecule remains an open question, as the two aromatic subsystems are often assumed to be electronically incompatible. Here we fuse benzene, C 7 H 7 + and C 7 H 7 – onto the pentagonal-bipyramidal B 7 H 5 /C 2 B 5 H 5 fragment and systematically vary the fusion-edge composition (B–B, B–C, C–C), evaluating the 2D ring with GIMIC bond currents, NICS, ISE and EDDB. The 3D cage aromaticity remains essentially intact in aromatic cases, whereas the fate of the 2D ring depends strongly on the ring type and the fusion edge. Benzene fusion gives only weakly aromatic 2D rings, while C7H7 + fused through boron-rich edges develops a desymmetrized through-edge current path and sustains strong diatropic circuits up to 13.2 nA/T, restoring magnetic communication between the 2D ring and the 3D cage. Adding two electrons instead produces local paratropic circuits on the 2D rings via a HOMO-to-LUMO rotational transition. Throughout these systems the four descriptors diverge within both aromatic and antiaromatic series.
ER -