Viable aromatic BenHn stars enclosing a planar hypercoordinate boron or late transition metal
Viable aromatic BenHn stars enclosing a planar hypercoordinate boron or late transition metal
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包围平面超配位硼或后过渡金属的可行芳香 BenHn 恒星
DOI：
10.1039/c7cp06955c
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发表时间：
2018
影响因子：
3.3
通讯作者：
Wang Zhi-Xiang
中科院分区：
文献类型：
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作者：
Zhao Xue-Feng;Li Jia-Jia;Li Hai-Ru;Yuan Caixia;Tian Xinxin;Li Si-Dian;Wu Yan-Bo;Guo Jin-Chang;Wang Zhi-Xiang
单环Bn环可以作为n电子σ给体稳定非经典平面超配位原子在环中心，形成轮状结构。在此，我们报告说，BenHn环也可以作为n-电子σ-供体，通过遵守八重态或18-电子规则来构建星形结构，包括B© Be 6 H6+和TM© Be 7 H7 q（TM是第10-12族金属，q分别= −1，0和1）。电子结构分析表明，这些物种的稳定性是由中心原子与外围BenHn环之间的σ-贡献和π-反馈，中心原子、中间Ben层和外Hn层上负-正-负电荷布居模式所产生的有利库仑吸引以及σ-π双芳香性所决定的.重要的是，十个物种中的三个，包括B© Be 6 H6+，Cu© Be 7 H7和Au© Be 7 H7，被证实是动力学稳定的全局极小值，从而为实验制备提供了有希望的目标。
Monocyclic Bn rings can act as n-electron σ-donors to stabilize a non-classical planar hypercoordinate atom at ring center, forming wheel-like structures. Herein, we report that BenHn rings can also serve as n-electron σ-donors to construct star-like structures including B©Be6H6+ and TM©Be7H7q (TM is a group 10–12 metal with q = −1, 0, and 1, respectively) by complying with octet or 18-electron rules. Electronic structure analyses show that these species are stabilized by the σ-donation and π-backdonation between the central atom and the peripheral BenHn ring, the favorable Coulomb attraction due to the negative–positive–negative charge population pattern on the central atom, the middle Ben layer, and the outer Hn layer, as well as the σ–π double aromaticity. Importantly, three of the ten species, including B©Be6H6+, Cu©Be7H7, and Au©Be7H7, were confirmed to be kinetically stable global minima, thereby providing promising targets for experimental preparations.