A simple formula for calculating resonance energy of benzenoid hydrocarbons

Authors

  • Ivan Gutman Faculty of Science, University of Kragujevac, P.O. Box 60, 34000 Kragujevac
  • Slavko Slavko Radenković Faculty of Science, University of Kragujevac, P.O. Box 60, 34000 Kragujevac

DOI:

https://doi.org/10.20450/mjcce.2006.274

Keywords:

benzenoid hydrocarbons, resonance energy, topological resonance energy, Kekulé structures

Abstract

The topological resonance energy (TRE) of a catacondensed benzenoid hydrocarbon with h six-membered rings and K Kekulé structures can be calculated by the (approximate) formula TRE = Ah + B + CK e–Dh, where A = 0.136, B = –0.223, C = 0.281, and D = 0.454. Thus, within classes of benzenoid isomers, TRE is an increasing linear function of K. The greater is h, the smaller the effect of the number of Kekulé structures on TRE.

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Published

2006-06-15

How to Cite

Gutman, I., & Slavko Radenković, S. (2006). A simple formula for calculating resonance energy of benzenoid hydrocarbons. Macedonian Journal of Chemistry and Chemical Engineering, 25(1), 17–21. https://doi.org/10.20450/mjcce.2006.274

Issue

Vol. 25 No. 1 (2006)

Section

Theoretical Chemistry

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