Actinide (An = Th-Pu) dimetallocenes: promising candidates for metal-metal multiple bonds
文献类型：期刊论文
| 作者 | Wang CZ(王聪芝) ; Lan JH(蓝建慧); Wu QY(吴群燕); Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群); Wang, CZ; Gibson, JK; Lan, JH; Wu, QY
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| 刊名 | DALTON TRANSACTIONS
 |
| 出版日期 | 2015 |
| 卷号 | 44期号:39页码:17045-17053 |
| 通讯作者 | 石伟群 |
| 英文摘要 | Synthesis of complexes with direct actinide-actinide (An-An) bonding is an experimental 'holy grail' in actinide chemistry. In this work, a series of actinide dimetallocenes An(2)Cp(2)* (Cp* = C-5(CH3)(5), An = Th-Pu) with An-An multiple bonds have been systematically investigated using quantum chemical calculations. The coaxial Cp*-An-An-Cp* structures are found to be the most stable species for all the dimetallocenes. A Th-Th triple bond is predicted in the Th2Cp2* complex, and the calculated An-An bond orders decrease across the actinide series from Pa to Pu. The covalent character of the An-An bonds is analyzed by using natural bond orbitals (NBO), molecular orbitals (MO), the quantum theory of atoms in molecules (QTAIM), and electron density difference (EDD). While Th 6d orbitals dominate the Th-Th bonds in Th2Cp2*, the An 6d-orbital characters decrease and 5f-orbital characters increase for complexes from Pa2Cp2* to Pu2Cp2*. All these actinide dimetallocenes are stable in the gas phase relative to the AnCp* reference at room temperature. Based on the reactions of AnCp(2)* and An, Th2Cp2*, Pa2Cp2* and possibly also U2Cp2* should be accessible as isolated molecules under suitable synthetic conditions. Our results shed light on the molecular design of ligands for stabilizing actinide-actinide multiple bonds. |
| 学科主题 | Chemistry |
| 类目[WOS] | Chemistry, Inorganic & Nuclear |
| 收录类别 | SCI ; EI ; CA ; MEDLINE |
| WOS记录号 | WOS:000362353100007 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/228764]  |
| 专题 | 高能物理研究所_院士 高能物理研究所_多学科研究中心 |
| 推荐引用方式 GB/T 7714 | Wang CZ,Lan JH,Wu QY,et al. Actinide (An = Th-Pu) dimetallocenes: promising candidates for metal-metal multiple bonds[J]. DALTON TRANSACTIONS,2015,44(39):17045-17053. |
| APA | 王聪芝.,蓝建慧.,吴群燕.,赵宇亮.,柴之芳.,...&Shi, WQ.(2015).Actinide (An = Th-Pu) dimetallocenes: promising candidates for metal-metal multiple bonds.DALTON TRANSACTIONS,44(39),17045-17053. |
| MLA | 王聪芝,et al."Actinide (An = Th-Pu) dimetallocenes: promising candidates for metal-metal multiple bonds".DALTON TRANSACTIONS 44.39(2015):17045-17053. |
入库方式： OAI收割
来源：高能物理研究所
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