Theoretical prediction of chiral actinide endohedral borospherenes dagger
文献类型：期刊论文
| 作者 | Zhang, Naixin; Li, Ailin; Wang, Congzhi; Wu, Qunyan; Lan, Jianhui; Chai, Zhifang; Zhao, Yubao; Shi, Weiqun |
| 刊名 | NEW JOURNAL OF CHEMISTRY
 |
| 出版日期 | 2021 |
| 卷号 | 45期号:15页码:6803-6810 |
| 英文摘要 | Recently, the observation of the first axially chiral borospherenes (B-39(-)) enriched the members of the boron cluster family, and opened the door to axially chiral boron cages. Herein, we theoretically predicted a series of chiral borospherenes by actinide metal (An) encapsulation, which are new chiral members of the borospherene family. Theoretical calculations demonstrate that the C-2 neutral and charged Ac- and Th-B-39 boron clusters (Ac@B-39, [Ac@B-39](2+), and Th@B-39, [Th@B-39](3+)) are the most stable structures, and each borospherene possesses degenerate enantiomers, in accordance with the chiral borospherenes B-39(-). In contrast, the global minimum structures of Cf embedded borospherenes have no symmetry (C-1). All the chiral actinoborospherenes [An@B-39](n+) (An = Ac, n = 0, 2; An = Th, n = 0, 3) possess high formation energies, especially C-2 [Th@B-39](3+). Bonding analysis shows that each complex of [Ac@B-39](n+) and [Th@B-39](n+) has the characteristic of sigma + pi double delocalization, and the Th-B bonds possess relatively higher covalency than the Ac-B bonds, resulting in the higher formation energy of C-2 [Th@B-39](3+). Therefore, the covalent character of An-B bonding may be essential for the formation of these chiral actinoborospherenes. This work extends the chiral borospherenes to actinide metal-doped chiral borospherenes, and sheds light on the design of chiral metalloborospherenes. |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/22106]  |
| 专题 | 中国科学院宁波材料技术与工程研究所 2021专题_期刊论文 |
| 作者单位 | 1.Shi, WQ (corresponding author), Chinese Acad Sci, Inst High Energy Phys, Lab Nucl Energy Chem, Beijing 100049, Peoples R China. 2.Wang, CZ |
| 推荐引用方式 GB/T 7714 | Zhang, Naixin,Li, Ailin,Wang, Congzhi,et al. Theoretical prediction of chiral actinide endohedral borospherenes dagger[J]. NEW JOURNAL OF CHEMISTRY,2021,45(15):6803-6810. |
| APA | Zhang, Naixin.,Li, Ailin.,Wang, Congzhi.,Wu, Qunyan.,Lan, Jianhui.,...&Shi, Weiqun.(2021).Theoretical prediction of chiral actinide endohedral borospherenes dagger.NEW JOURNAL OF CHEMISTRY,45(15),6803-6810. |
| MLA | Zhang, Naixin,et al."Theoretical prediction of chiral actinide endohedral borospherenes dagger".NEW JOURNAL OF CHEMISTRY 45.15(2021):6803-6810. |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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