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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 icon orcid.org/0000-0001-7772-4283 ; Department of Chemistry, University of Missouri-Kansas City, Kansas City, MO 64110-2499, USA

Puni tekst: engleski, pdf (1 MB) str. 379-386 preuzimanja: 996* citiraj
APA 6th Edition
Dias, J.R. (2013). Correlations of the Number of Dewar Resonance Structures and Matching Polynomials for the Linear and Zigzag Polyacene Series. Croatica Chemica Acta, 86 (4), 379-386. https://doi.org/10.5562/cca2292
MLA 8th Edition
Dias, Jerry Ray. "Correlations of the Number of Dewar Resonance Structures and Matching Polynomials for the Linear and Zigzag Polyacene Series." Croatica Chemica Acta, vol. 86, br. 4, 2013, str. 379-386. https://doi.org/10.5562/cca2292. Citirano 08.03.2021.
Chicago 17th Edition
Dias, Jerry Ray. "Correlations of the Number of Dewar Resonance Structures and Matching Polynomials for the Linear and Zigzag Polyacene Series." Croatica Chemica Acta 86, br. 4 (2013): 379-386. https://doi.org/10.5562/cca2292
Harvard
Dias, J.R. (2013). 'Correlations of the Number of Dewar Resonance Structures and Matching Polynomials for the Linear and Zigzag Polyacene Series', Croatica Chemica Acta, 86(4), str. 379-386. https://doi.org/10.5562/cca2292
Vancouver
Dias JR. Correlations of the Number of Dewar Resonance Structures and Matching Polynomials for the Linear and Zigzag Polyacene Series. Croatica Chemica Acta [Internet]. 2013 [pristupljeno 08.03.2021.];86(4):379-386. https://doi.org/10.5562/cca2292
IEEE
J.R. Dias, "Correlations of the Number of Dewar Resonance Structures and Matching Polynomials for the Linear and Zigzag Polyacene Series", Croatica Chemica Acta, vol.86, br. 4, str. 379-386, 2013. [Online]. https://doi.org/10.5562/cca2292

Sažetak
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)

Ključne riječi
Dewar resonance structures; recursion equations; benzenoid hydrocarbons; polyacenes; resonance energies

Hrčak ID: 112759

URI
https://hrcak.srce.hr/112759

Posjeta: 1.242 *