Aromaticity and relative stabilities of azines |
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Authors: | Wang Yan Wu Judy I-Chia Li Qianshu Schleyer Paul von Ragué |
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Institution: | School of Science, Beijing Institute of Technology, Beijing 100081, China. |
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Abstract: | The most refined nucleus-independent chemical shift index (NICS(0)(πzz)) and the extra cyclic resonance energies (ECREs), based on the block localized wave function (BLW) method, show that the aromaticity of all azines is like that of benzene. The same is true for aza-naphthalenes relative to naphthalene. The lower relative energies of isomers with vicinal N's are due to the weakness of NN bonds rather than to reduced aromaticity. |
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