Journal
CROATICA CHEMICA ACTA
Volume 86, Issue 4, Pages 379-386Publisher
CROATIAN CHEMICAL SOC
DOI: 10.5562/cca2292
Keywords
Dewar resonance structures; recursion equations; benzenoid hydrocarbons; polyacenes; resonance energies
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Funding
- UM Board of Curators [K0906077]
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Linear and zigzag polyacene series have been the subject of numerous studies because of their contrasting electronic and stability characteristics. The correlation of the properties of these series is examined in regard to their number of Dewar resonance structures (DS). Since resonance-theoretic methods require algorithms for determining the number of Dewar resonance structures (DS), recursion equations for calculating DS for these series are presented for the first time. Excellent correlations between DS and the absorption p-band, ionization energies, Huckel HOMO, Aihara's reduced HOMO-LUMO gap, topological resonance energy (TRE), aromatic stabilization energy (ASE), and the Klein and Rancho innate degree of freedom are presented and rationalized.
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