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Luyang Zhao, Dongdong Qi, Xue Cai and Jianzhuang Jiang Periphery-Hydrogenating Effects on the Unordinary 14 π-Electron Delocalized Circuits and Related Electronic Properties of Subporphyrazine Analogs: A Density Functional Theory Investigation Chinese Journal of Chemistry 30

Version of Record online: 25 SEP 2012 | DOI: 10.1002/cjoc.201200643

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Peripheral hydrogenation essentially changes the delocalized pattern from the common π1414 to limited π1314 or π1214 for subporphyrazine, and substantially weakens the aromaticity for both subporphyrazine and subphthalocyanine. The unstable delocalized circuit gives rise to a notable transformation of geometric configuration, frontier molecular orbital topology, and absorption spectral bands.

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