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On coding and ordering benzenoids and their Kekulé structures by using Kekulé index and some related codes


Lučić, Bono; Sović, Ivan; Trinajstić, Nenad
On coding and ordering benzenoids and their Kekulé structures by using Kekulé index and some related codes // Ante Graovac – Life and Works / Gutman, Ivan ; Pokrić, Biserka ; Vukičević, Damir (Eds.) (ur.).
Kragujevac: University of Kragujevac and Faculty of Science Kragujevac, 2014. str. 163-178


Naslov
On coding and ordering benzenoids and their Kekulé structures by using Kekulé index and some related codes

Autori
Lučić, Bono ; Sović, Ivan ; Trinajstić, Nenad

Vrsta, podvrsta i kategorija rada
Poglavlja u knjigama, pregledni

Knjiga
Ante Graovac – Life and Works

Urednik/ci
Gutman, Ivan ; Pokrić, Biserka ; Vukičević, Damir (Eds.)

Izdavač
University of Kragujevac and Faculty of Science Kragujevac

Grad
Kragujevac

Godina
2014

Raspon stranica
163-178

ISBN
978-86-6009-021-0

Ključne riječi
Benzenoids, Kekulé index

Sažetak
First we review the less known work by Wiswesser et al. on coding benzenoids. Then we present the use of Kekulé index for characterization of Kekulé structures of benzenoids and compare the obtained ordering with the ordering based on their numeric (algebraic) representation. Finally, we report the resonance energies of studied benzenoids, computed using the conjugated-circuit approach. The ordering of benzenoids by using their normalized π-electron energies parallels that obtained by the Wiswesser codes. Additionally, we find that average Kekulé index is highly (negatively) correlated with the total π-electron energies Eπ of benzenoids normalized by the number of atoms (r = -0.994), and also fairly correlate with the average resonance energies of benzenoids averaged over all isomers (r = -0.949).

Izvorni jezik
Engleski

Znanstvena područja
Kemija, Elektrotehnika



POVEZANOST RADA


Projekt / tema
098-0982562-2567 - Metode znanstvene vizualizacije (Karolj Skala, )
098-1770495-2919 - Razvoj metoda za modeliranje svojstava bioaktivnih molekula i proteina (Bono Lučić, )

Ustanove
Institut "Ruđer Bošković", Zagreb