Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations
Theoretical consideration of singlet open-shell character of polyperiacenes using Clar's aromatic sextet valence bond model and quantum chemical calculations
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DOI：
10.1063/1.4771733
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发表时间：
2012-12
期刊：
影响因子：
--
通讯作者：
Akihiro Shimizu;Yasukazu Hirao;T. Kubo;M. Nakano;E. Botek;B. Champagne
中科院分区：
文献类型：
--
作者：
Akihiro Shimizu;Yasukazu Hirao;T. Kubo;M. Nakano;E. Botek;B. Champagne
基于Clar的芳香六价键模型和量子化学计算，对聚过并苯的单重态开壳层性质进行了理论分析。反铁磁基态的大聚过并苯是有关的足够的稳定化能量来自芳香族六重体形成，以克服与π键断裂相关的能量惩罚。
Singlet open-shell character of polyperiacenes has been elucidated by theoretical analysis based on the Clar's aromatic sextet valence bond model and quantum chemical calculations. Anti-ferromagnetic ground state of large polyperiacenes was relevant to the sufficient stabilization energy derived from aromatic sextet formation to overcome the energetic penalty associated with π-bond cleavages.