Theoretical Consideration of Singlet Open-Shell Character of Polyperiacenes Using Clar's Aromatic Sextet Valence Bond Model and Quantum Chemical Calculations

机译：用Clar的芳香族六号价键合模型和量子化学计算，多萜酸单向突出壳特征的理论考虑

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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.

机译：通过基于Clar的芳族六乳房价粘合模型和量子化学计算，通过理论分析阐明了多萜的突出壳特征。大型多元素的抗铁磁接地状态与芳族六号形成的足够稳定能量相关，以克服与π-键分裂相关的能量罚分。

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《International Conference of Computational Methods in Sciences and Engineering》|2014年||共7页
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Akihiro Shimizu; Yasukazu Hirao; Takashi Kubo; Masayoshi Nakano; Edith Botek; Benoit Champagne;
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中图分类计量学;
关键词
Graphene; Polyperiacene; Open-shell character; Clar's aromatic sextet; NICS;

机译：石墨烯;Polyperiacene;开口壳字符;CLAR的芳香赛;NIC;

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4. Theoretical Consideration of Singlet Open-Shell Character of Polyperiacenes Using Clar's Aromatic Sextet Valence Bond Model and Quantum Chemical Calculations [C] . Akihiro Shimizu, Yasukazu Hirao, Takashi Kubo, International Conference of Computational Methods in Sciences and Engineering . 2014

机译：用Clar的芳香族六号价键合模型和量子化学计算，多萜酸单向突出壳特征的理论考虑
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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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