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首页> 外文期刊>Chemistry: A European journal >Synthesis, structure, and physical properties of a partial π-stacked phenalenyl-based neutral radical molecular conductor
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Synthesis, structure, and physical properties of a partial π-stacked phenalenyl-based neutral radical molecular conductor

机译：部分基于π堆积的菲基中性自由基分子导体的合成，结构和物理性质

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We report the synthesis, crystallization, and solid-state characterization of the 3,7-ethoxy-substituted spirobiphenalenyl-boron neutral radical 22. The radical is distinguished by its low disproportionation energy and one-dimensional structure. We show that our strategy of substitution of OEt group at the active positions of the phenalenyl units changes the crystal packing from its previously known OMe analogue and the solid-state properties are dictated by the partial π-stack structure and the oxygen atoms at the 3,7-positions and can be best rationalized in terms of the resonating valence bond model. Magnetic susceptibility measurements show that in the solid state the radical remains paramagnetic but there is significant spin-spin interaction between the molecules. Band structure calculations reflect efficient overlap between the molecules along the π stack and show evidence of interactions between the spin-bearing oxygen atoms. The room temperature electrical conductivity (σ_(RT)=2.0 × 10~(-2) S cm~(-1)) of 22 is higher than that observed in previously known one-dimensional phenalenyl radicals.
机译：我们报告了3,7-乙氧基取代的螺双联苯烯基-硼中性基团22的合成，结晶和固态表征。该基团以其低歧化能和一维结构而著称。我们表明，我们在苯二烯基单元活性位置处的OEt基团取代策略改变了其先前已知的OMe类似物的晶体堆积，并且其固态性质由部分π堆栈结构和3处的氧原子决定，价位最好在共振价键模型上合理化。磁化率测量表明，在固态中，自由基保持顺磁性，但分子之间存在显着的自旋-自旋相互作用。能带结构计算反映了沿π堆栈的分子之间的有效重叠，并显示了自旋含氧原子之间相互作用的证据。室温电导率为22（σ_（RT）= 2.0×10〜（-2）S cm〜（-1）），高于先前已知的一维酚基自由基。

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