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首页> 外文期刊>Chemistry: A European journal >Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings
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Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings

机译：具有三重态并可能通过伯德芳族[10]环烯基双阳离子环稳定的三重态的化合物类别的分析

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摘要

The low-lying triplet state of a recently published compound (TMTQ) was analyzed quantum chemically in light of suggestions that it is influenced by Baird aromaticity. Two mesomeric structures describe this state: 1)a zwitterionic Baird aromatic structure with a triplet diradical 8-electron methano[10]annulene (M10A) dicationic ring and 2)a Huckel aromatic with a neutral closed-shell 10-electron ring. According to charge and spin density distributions, the Huckel aromatic structure dominates the triplet state (the Baird aromatic contributes at most 12%), and separation of the aromatic fluctuation index (FLU) into and electron contributions emphasizes this finding. The small singlet-triplet energy gap is due to Huckel aromaticity of the M10A ring, clarified by comparison to the smaller analogues of TMTQ. Yet, TMTQ and its analogues are Huckel-Baird hybrids allowing for tuning between closed-shell 4n+2 Huckel aromaticity and open-shell 4n Baird aromaticity.
机译：根据最近的化合物（TMTQ）受Baird芳香性的影响，对其进行了量子化学分析。有两种介观结构描述了这种状态：1）两性离子双自由基8电子亚甲基[10]环戊二烯（M10A）双官能环的两性离子Baird芳族结构，以及2）具有中性闭壳10电子环的Huckel芳族结构。根据电荷和自旋密度分布，哈克尔（Huckel）芳族结构主导了三重态（贝尔德芳族贡献最多12％），而将芳族涨落指数（FLU）分为电子和电子贡献则凸显了这一发现。单重态-三重态的能隙较小是由于M10A环的哈克尔芳香性所致，与TMTQ的较小类似物相比，这一现象得以阐明。但是，TMTQ及其类似物是Huckel-Baird杂种，可在闭壳4n + 2 Huckel芳香度和开壳4n Baird芳香度之间进行调整。

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