Abstract:Hückel theory is a simple and powerful method for predicting the molecular orbital and the energy of conjugated molecules. However, the presence of nitrogen atoms in aza aromatic molecules alters the Coulomb and resonance integrals owing to the difference in electronegativity between nitrogen and carbon atoms. In this study, we focus on acridine and phenazine. Further correction is implemented based on the ring current model, thus revealing the change in resonance integral for the carbon–carbon bond along the … Show more
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