Relating resonance energy with the Zhang–Zhang polynomial

Journal of the Serbian Chemical Society

关键词: benzenoid hydrocarbons;    Kekulé structures;    Clar structures;    Zhang–Zhang polynomial;    resonance energy;   

DOI  :  

来源: DOAJ

【 摘 要 】

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 , where x ≈ 0.5, by which fact a significant insight is gained into the structure-dependence of TRE of benzenoid molecules.

【 授权许可】

Unknown