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Topological resonance energy, bond resonance energy, and circuit resonance energy

2007; Wiley; Volume: 21; Issue: 1 Linguagem: Inglês

10.1002/poc.1291

1099-1395

Jun‐ichi Aihara,

Fullerene Chemistry and Applications

Abstract Circuit resonance energy (CRE) is a key quantity that links energetic and magnetic criteria of aromaticity for a polycyclic π‐system. Topological resonance energy (TRE) correlates well with the sum of CREs for an entire π‐system. We found that bond resonance energy (BRE), so far defined to estimate the degree of kinetic stability for a polycyclic π‐system, also correlates very well with the corresponding quantity defined with CREs. These findings justify the view that graph‐theoretical quantities, such as TRE and BRE, can be used safely even though they rely on unrealistic reference structures. Copyright © 2007 John Wiley & Sons, Ltd.