Croatica Chemica Acta, Vol. 86 No. 4, 2013.
Original scientific paper
https://doi.org/10.5562/cca2292
Correlations of the Number of Dewar Resonance Structures and Matching Polynomials for the Linear and Zigzag Polyacene Series
Jerry Ray Dias
orcid.org/0000-0001-7772-4283
; Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110-2499, USA
Abstract
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, Hückel HOMO, Aihara’s reduced HOMOLUMO
gap, topological resonance energy (TRE), aromatic stabilization energy (ASE), and the Klein and
Randić innate degree of freedom are presented and rationalized. (doi: 10.5562/cca2292)
Keywords
Dewar resonance structures; recursion equations; benzenoid hydrocarbons; polyacenes; resonance energies
Hrčak ID:
112759
URI
Publication date:
16.12.2013.
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