A simple formula for calculating resonance energy of benzenoid hydrocarbons

Ivan Gutman, Slavko Slavko Radenković

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.


Keywords


benzenoid hydrocarbons; resonance energy; topological resonance energy; Kekulé structures

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References


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