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Stabilizing the 8π-Conjugated Bicyclic Species via Two-Dimensional Superatomic-Molecule Theory
Mengxuan Ling1, Qinqin Yuan1, Yangyi Pan1
1Department of Chemistry, Anhui University, Hefei230601, China.
The Journal of Physical Chemistry. A
|June 29, 2026
Summary
Heteroatom doping stabilizes unstable 8π bicyclic molecules by tuning electronic structure. This method enhances superatomic π-bonds, creating stable 2D materials with tunable band gaps.
Area of Science:
- Computational Chemistry
- Materials Science
- Quantum Chemistry
Background:
- Extensive research exists on 8π-conjugated bicyclic species.
- Two-dimensional (2D) superatomic-molecule theory offers new perspectives on molecular structures.
Purpose of the Study:
- To propose and investigate an intrinsic regulatory mechanism for stabilizing 8π bicyclic species.
- To explore heteroatom doping as a method to stabilize these structures.
Main Methods:
- Utilizing 2D superatomic-molecule theory to model D2h C8H6 as a 2D superatomic ◊O2 molecule.
- Constructing and analyzing 8π bicyclic species through atom doping.
- Investigating the impact of dopant electronegativity on molecular orbital energies (HOMO/LUMO) and π-bond stability.
Main Results:
- Identified heteroatom doping as a key mechanism for stabilizing 8π bicyclic species.
- Demonstrated that dopant electronegativity shifts HOMO/LUMO levels, increasing the energy gap and stabilizing superatomic π-bonds.
- Achieved significant aromaticity in doped molecules like 8π-B4N4H6 and 8π-B4N2O2H4, comparable to benzene and naphthalene.
- Validated the mechanism in tricyclic 12π and 14π systems.
Conclusions:
- Heteroatom doping provides an effective strategy for stabilizing 2D superatomic π-bonds.
- This work expands the understanding of 2D superatomic bonding.
- Developed promising structural units for graphene-based 2D materials with tunable band gaps.
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