Theoretical Study on Unsupported Uranium-Metal Bonding in Uranium-Group 8 Complexes
文献类型：期刊论文
| 作者 | Lan JH(蓝建慧) ; Chi XW(池晓汪); Wu QY(吴群燕); Shi, Wei-Qun; Chai, Zhi-Fang; Zhang, Qin; Wang, Cong-Zhi; Lan, Jian-Hui; Hao, Qiang; Wu, Qun-Yan
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| 刊名 | ORGANOMETALLICS
 |
| 出版日期 | 2018 |
| 卷号 | 37期号:21页码:3678-3686 |
| ISSN号 | 0276-7333 |
| DOI | 10.1021/acs.organomet.8b00391 |
| 文献子类 | Article |
| 英文摘要 | On the basis of the first structurally authenticated (LU)-U-Ar-FeCp(CO)(2) (L-Ar = deprotonated p-terphenyl bis(aniline) ligand) complex bearing an unsupported U Fe bond, we expanded the structures of complexes (LU)-U-Ar-MCp(CO)(2) (M = Fe, Ru, Os) and systematically investigated the U-M bonding nature by using scalar -relativistic quantum chemical calculations. Theoretical results reveal highly polarized U-M interactions in the three (LU)-U-Ar-MCp(CO)(2) complexes. Moreover, the three U-M bonds are confirmed to show single bond feature. Topology of electron density reveals predominantly "closed shell" U-M interaction with obvious ionic interaction in the three (LU)-U-Ar-MCp(CO)(2) complexes. In addition, the negative binding energy suggests that the three (LU)-U-Ar-MCp(CO)(2) complexes are thermodynamically feasible. This work reveals the bonding nature of the three U-M bonds and expands our knowledge of the unsupported uranium metal bonding in the heterobimetallic complexes. |
| 电子版国际标准刊号 | 1520-6041 |
| WOS关键词 | EFFECTIVE CORE POTENTIALS ; ELECTRON-DENSITY ANALYSIS ; AB-INITIO ; MOLECULAR CALCULATIONS ; BASIS-SETS ; VALENCE INDEXES ; COVALENT RADII ; CHEMICAL-BONDS ; POLAR METAL ; MAIN-GROUP |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000450374500007 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/286870]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 通讯作者 | Shi WQ(石伟群) |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Lan JH,Chi XW,Wu QY,et al. Theoretical Study on Unsupported Uranium-Metal Bonding in Uranium-Group 8 Complexes[J]. ORGANOMETALLICS,2018,37(21):3678-3686. |
| APA | 蓝建慧.,池晓汪.,吴群燕.,Shi, Wei-Qun.,Chai, Zhi-Fang.,...&王聪芝.(2018).Theoretical Study on Unsupported Uranium-Metal Bonding in Uranium-Group 8 Complexes.ORGANOMETALLICS,37(21),3678-3686. |
| MLA | 蓝建慧,et al."Theoretical Study on Unsupported Uranium-Metal Bonding in Uranium-Group 8 Complexes".ORGANOMETALLICS 37.21(2018):3678-3686. |
入库方式： OAI收割
来源：高能物理研究所
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