caa a22 4500 467919313 CHVBK 20180406152912.0 cr unu---uuuuu 170328e20060901xx s 000 0 eng 10.1007/s00706-006-0522-0 doi (NATIONALLICENCE)springer-10.1007/s00706-006-0522-0 Relating Total π-Electron Energy and Resonance Energy of Benzenoid Molecules with Kekulé - and Clar -Structure-Based Parameters [Elektronische Daten] [Ivan Gutman, Sabina Gojak, Boris Furtula, Slavko Radenković, Andrej Vodopivec] Summary.: Within classes of isomeric benzenoid hydrocarbons various Kekulé- and Clar-structure-based parameters (Kekulé structure count, Clar cover count, Herndon number, Zhang-Zhang polynomial) are all mutually correlated. This explains why both the total π-electron energy (E), the Dewar resonance energy (DRE), and the topological resonance energy (TRE) are well correlated with all these parameters. Nevertheless, there exists an optimal value of the variable of the Zhang-Zhang polynomial for which it yields the best results. This optimal value is negative-valued for E, around zero for TRE, and positive-valued for DRE. A somewhat surprising result is that TRE and DRE considerably differ in their dependence on Kekulé- and Clar-structure-based parameters. Springer-Verlag, 2006 Keywords. Kekulé structures nationallicence Clar theory nationallicence Zhang - Zhang polynomial nationallicence Total π-electron energy nationallicence Resonance energy nationallicence Benzenoid hydrocarbons nationallicence Gutman Ivan Faculty of Science, University of Kragujevac, Kragujevac, Montenegro aut Gojak Sabina Faculty of Science, University of Sarajevo, Bosnia and Herzegovina aut Furtula Boris Faculty of Science, University of Kragujevac, Kragujevac, Montenegro aut Radenković Slavko Faculty of Science, University of Kragujevac, Kragujevac, Montenegro aut Vodopivec Andrej Department of Mathematics, IMFM, Ljubljana, Slovenia aut Monatshefte für Chemie / Chemical Monthly Springer-Verlag 137/9(2006-09-01), 1127-1138 0026-9247 137:9<1127 2006 137 706 https://doi.org/10.1007/s00706-006-0522-0 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s00706-006-0522-0 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Gutman Ivan Faculty of Science, University of Kragujevac, Kragujevac, Montenegro aut NATIONALLICENCE 700 1- Gojak Sabina Faculty of Science, University of Sarajevo, Bosnia and Herzegovina aut NATIONALLICENCE 700 1- Furtula Boris Faculty of Science, University of Kragujevac, Kragujevac, Montenegro aut NATIONALLICENCE 700 1- Radenković Slavko Faculty of Science, University of Kragujevac, Kragujevac, Montenegro aut NATIONALLICENCE 700 1- Vodopivec Andrej Department of Mathematics, IMFM, Ljubljana, Slovenia aut NATIONALLICENCE 773 0- Monatshefte für Chemie / Chemical Monthly Springer-Verlag 137/9(2006-09-01), 1127-1138 0026-9247 137:9<1127 2006 137 706 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer