Segregation of tetracarbon units in low‐energy tetracarbindane structures: Major differences from their aluminum and gallium analogs,International Journal of Quantum Chemistry

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Segregation of tetracarbon units in low‐energy tetracarbindane structures: Major differences from their aluminum and gallium analogs
International Journal of Quantum Chemistry ( IF 2.3 ) Pub Date : 2019-03-19 , DOI: 10.1002/qua.25934
Amr A. A. Attia ₁ , Alexandru Lupan ₁ , R. Bruce King ₂

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The structures and energetics of the tetracarbindanes C₄In_n−4Me_n (n = 6‐14) have been determined by density functional theory. In contrast to their aluminum and gallium analogs, the lowest energy tetracarbindanes typically have all four carbon atoms segregated into a single C₄ unit. Thus, linear C₄ units resembling butadiene are found in the lowest energy C₄In_n−4Me_n structures. In addition, some higher energy tetracarbindane structures have a structural feature not found in any of the corresponding tetracarbalanes and tetracarbagallanes, namely closed trapezoidal C₄ units resembling cyclobutene. Such trapezoidal C₄ units bind to the In_n−4 subcluster with the CC edge bonding to a single indium atoms as an olefin‐metal or 3‐center 2‐electron bond. These differences may be attributed to the larger size of indium atoms (1.42 Å covalent radius) relative to gallium atoms (1.22 Å covalent radius).

中文翻译：

低能四碳茚结构中四碳单元的分离：与铝和镓类似物的主要区别

已经通过密度泛函理论确定了四碳四环烷烃C ₄ In _n-4 Me _n（n = 6-14）的结构和能量。与它们的铝和镓类似物相比，能量最低的四碳茚满通常将所有四个碳原子隔离成一个C ₄单元。因此，在最低能量的C ₄ In _n-4 Me _n结构中发现了类似于丁二烯的线性C ₄单元。另外，一些较高能的四碳四环结构具有在相应的四碳六烷和四碳四氢呋喃中均未发现的结构特征，即封闭的梯形C _4。类似环丁烯的单元。这样的梯形C ₄单元与In _n-4子簇结合，CC边缘作为烯烃-金属或3中心2电子键结合到单个铟原子上。这些差异可能归因于铟原子（镓共价半径为1.22Å）相对较大的铟原子尺寸（共价半径为1.42Å）。

更新日期：2019-03-19

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