Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9590630 | Journal of Molecular Structure: THEOCHEM | 2005 | 5 Pages |
Abstract
In the 1970s, two Dewar-type resonance energies were put forward, one by Hess and Schaad (denoted here by DRE), the other by Gutman et al. and, independently, by Aihara (denoted here by TRE). Both were believed to be equivalent and, indeed, a good linear correlation between them could be established. We now show that there are some significant differences between the structure-dependencies of DRE and TRE. In particular, in the case of benzenoid molecules, DRE and TRE are found to be linearly related to ln ζ(0) and ln ζ(1), respectively, where ζ(x) is the Zhang-Zhang polynomial. Whereas ζ(0) is just the Kekulé structure count, ζ(1) is a novel structure-descriptor overlooked in the previous studies of resonance energy.
Keywords
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ivan Gutman, Sabina Gojak, Sonja StankoviÄ, Boris Furtula,