Relating resonance energy with the Zhang-Zhang polynomial

Abstract

The Zhang-Zhang polynomial ζ(x) is a recently conceived tool in the mathematical apparatus of theoretical chemistry. It combines (in a quantitative manner) the Kekulé- and Clar-structure-based features of benzenoid molecules. It is shown that the topological resonance energy (TRE) can be accurately approximated as TRE ≈ a√ζ(x)+ b where x≈0.5, by which fact a significant insight is gained into the structure-dependence of TRE of benzenoid molecules.

Keywords

• benzenoid hydrocarbons
• kekulé structures
• clar structures
• zhang-zhang polynomial
• resonance energy