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Structural stability of a bent tetra(amino)tetraborane ring across four charge states
Chem ( IF 19.1 ) Pub Date : 2024-11-08 , DOI: 10.1016/j.chempr.2024.10.005
Eva Beck, Ivo Krummenacher, Thomas Kupfer, Maximilian Dietz, Maximilian Michel, Kai Hammond, Holger Braunschweig

Boron rings with electron-precise (i.e., non-cluster) bonds represent a largely untapped area in boron chemistry, and investigating their properties could potentially open up exciting new research avenues. In this work, we present an efficient method for synthesizing the cyclic tetraborane B4(NCy2)4 by reduction of the amino(dihalo)borane (Cy2N)BCl2 (Cy, cyclohexyl). This puckered, covalently bonded compound features unprecedented stability across four charge states, highlighting the capacity of the B4 ring to adapt to varying σ- and π-electron counts. Density functional theory (DFT) calculations elucidate the electronic structure of all species, revealing how electron delocalization is modulated.

中文翻译:


弯曲的四(氨基)四硼烷环在四种电荷态下的结构稳定性



具有电子精确(即非团簇)键的硼环代表了硼化学中一个基本未开发的领域,研究它们的性质可能会开辟令人兴奋的新研究途径。在这项工作中,我们提出了一种通过还原氨基(二卤代)硼烷 (Cy2N)BCl2 (Cy,环己基) 合成环状四硼烷 B4(NCy24 的有效方法。这种皱巴巴的共价键化合物在四种电荷态中具有前所未有的稳定性,突出了 B4 环适应不同 σπ 电子数的能力。密度泛函理论 (DFT) 计算阐明了所有物质的电子结构,揭示了电子离域是如何调制的。
更新日期:2024-11-08
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