[B30]-: A Quasiplanar Chiral Boron Cluster
[B30]-: A Quasiplanar Chiral Boron Cluster
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DOI：
10.1002/anie.201402488
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发表时间：
2014-05-01
影响因子：
16.6
通讯作者：
Wang, Lai-Sheng
中科院分区：
文献类型：
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作者：
Li, Wei-Li;Zhao, Ya-Fan;Wang, Lai-Sheng
手性在化学中是至关重要的。自从第一个手性富勒烯D-2对称的C-76被发现以来，它在原子团簇中的重要性就被认识到了。([1])许多金原子簇已经被发现是手性的，([2])增加了将它们用作不对称催化剂的可能性。发现具有对映体结构的簇合物对于设计具有特殊化学和物理性质的新型手性材料是至关重要的。([3])本文报道了[B-30](-)的第一个固有手性簇合物[B-30](-)的联合光电子能谱和理论研究。[B-30](-)的最稳定结构是具有六角孔的准平面结构。有趣的是，一对来自六角形空穴不同位置的对映体在我们的全局最小搜索中被发现是简并的，两者在实验上应该共存，因为它们具有相同的电子结构，并产生相同的模拟光电子光谱。
Chirality is vital in chemistry. Its importance in atomic clusters has been recognized since the discovery of the first chiral fullerene, the D-2 symmetric C-76.([1]) A number of gold clusters have been found to be chiral,([2]) raising the possibility to use them as asymmetric catalysts. The discovery of clusters with enantiomeric structures is essential to design new chiral materials with tailored chemical and physical properties.([3]) Herein we report the first inherently chiral boron cluster of [B-30](-) in a joint photoelectron spectroscopy and theoretical study. The most stable structure of [B-30](-) is found to be quasiplanar with a hexagonal hole. Interestingly, a pair of enantiomers arising from different positions of the hexagonal hole are found to be degenerate in our global minimum searches and both should co-exist experimentally because they have identical electronic structures and give rise to identical simulated photoelectron spectra.