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Reduced HOMO−LUMO Gap as an Index of Kinetic Stability for Polycyclic Aromatic Hydrocarbons
Abstract
A reduced HOMO−LUMO gap, which is defined as the HOMO−LUMO energy separation of a molecule divided by that of the hypothetical polyene reference, can be used as an index of kinetic stability for a variety of polycyclic aromatic hydrocarbons (PAHs). The reduced HOMO−LUMO gap < 1.00 indicates that the HOMO contributes to the decrease in the topological resonance energy. In general, PAHs with reduced HOMO−LUMO gaps < 1.30 are chemically very reactive. Fully benzenoid hydrocarbons are kinetically very stable with very large reduced HOMO−LUMO gaps. Many of the PAH molecules with large reduced HOMO−LUMO gaps are closed-shell substructures of nonmetallic one-dimensional benzenoid polymers.
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Cited by
Wang, H., Maiyalagan, T., & Wang, X. (2012) · ACS Catalysis · doi:10.1021/cs200652y · Cited by 3,618
Miar, M., Shiroudi, A., Pourshamsian, K., Oliaey, A. R., & Hatamjafari, F. (2021) · Journal of Chemical Research · doi:10.1177/1747519820932091 · Cited by 580
Metadata
- Authors
- Aihara, J.-I.
- Venue
- The Journal of Physical Chemistry A
- Publisher
- American Chemical Society (ACS)
- Published
- 1999-08-31
- Volume
- 103
- Issue
- 37
- Pages
- 7487-7495
- ISSN
- 1089-5639 (ISSN-L)
- 1520-5215
- OpenAlex
- W2014286678
- Cited by
- 1,089
- References
- 0
- FWCI
- 2.15
- Type
- journal article
- Language
- en
- Open access
- closed
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- Aihara, J.-I. (1999). Reduced HOMO−LUMO Gap as an Index of Kinetic Stability for Polycyclic Aromatic Hydrocarbons. The Journal of Physical Chemistry A. https://doi.org/10.1021/jp990092i
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