Naslov
On the Relation between π -Electron Energy and Topological Resonance Energy

Autori
Gutman, Ivan ; Radenković, Slavko ; Trinajstić, Nenad ; Vodopivec, Andrej

Izvornik
Zeitschrift fur Naturforschung Section A - A Journal of Physical Sciences (0932-0784) 61a (2006), 7/8; 345-348

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
total p-electron energy; topological resonance energy; aromaticity; benzenoid hydrocarbons

Sažetak
Within series of isomeric benzenoid hydrocarbons there is a very good linear correlation between the topological resonance energy (TRE) and the total pi-electron energy (E-pi). Furthermore, the slope of the TRE vs. E-pi regression line is almost independent of the benzenoid isomers considered, and (for all sets of isomers) is nearly equal to 0.5. This implies that comparison of benzenoid isomers with regard to their aromaticity can be made, with equal success, by using both TRE and E-pi. However, E-pi is computed significantly simpler than TRE, and thus advantage should be given to the former. Correlations between TRE and E-pi exist also in the case of non-benzenoid isomers (both afternant and non-alternant), but are of much inferior quality.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA