Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: A relativistic DFT study
文献类型：期刊论文
| 作者 | Qu, N; Su, DM; Wu QY(吴群燕) ; Shi WQ(石伟群); Wu, QY; Shi, WQ; Pan, QJ
|
| 刊名 | COMPUTATIONAL AND THEORETICAL CHEMISTRY
 |
| 出版日期 | 2017 |
| 卷号 | 1108页码:29-39 |
| 关键词 | Diuranium diporphyrazine Metal-metal multiple bond Electronic structures QTAIM Relativistic DFT |
| ISSN号 | 2210-271X |
| DOI | 10.1016/j.comptc.2017.03.011 |
| 文献子类 | Article |
| 英文摘要 | To explore the uranium-uranium bonding nature, a ligated diuranium complex that could be experimentally possible would show features with no bridging ligand constraints (i.e. discrete or unsupported ligand), rigid ligand skeleton and suitable U-ligand bond. In this respect, we have designed and examined a series of diuranium diporphyrazines (U(2)(m)Pz(2), m = II, III and IV) using relativistic density functional theory. Optimizations on all possible electron-spin isomers find that the triplet, quintet and quintet states are energetically lowest for Um(2)Pz(2) (m = II, III and IV), respectively. They possess bond lengths of U-U at 2.37, 2.46 and 2.91 angstrom, bond orders of 3.48, 3.33 and 2.11, and stretching vibrational frequencies of 239, 172 and 108 cm(-1). Associated with the electronic-structure and QTAIM (quantum theory of atoms in molecules) analyses, a weak quadruple bond is suggested for the triplet state of U(2)(II)Pz(2), and the triple and double bonds for U(2)(III)Pz(2), and U(2)(IV)Pz2, respectively. It shows that the uranium oxidation state approximately correlates with the number of multiple bonds. (C) 2017 Elsevier B.V. All rights reserved. |
| 电子版国际标准刊号 | 1872-7999 |
| WOS关键词 | ORDER REGULAR APPROXIMATION ; D-BLOCK ANALOGS ; ELECTRONIC-STRUCTURE ; POLYPYRROLIC MACROCYCLE ; OXO-FUNCTIONALIZATION ; MOLECULAR-STRUCTURE ; ACTINIDE COMPLEXES ; COVALENT RADII ; QUANTUM-THEORY ; SCHIFF-BASE |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000400717900005 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/285201]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 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 | Qu, N,Su, DM,Wu QY,et al. Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: A relativistic DFT study[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2017,1108:29-39. |
| APA | Qu, N.,Su, DM.,吴群燕.,石伟群.,Wu, QY.,...&Pan, QJ.(2017).Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: A relativistic DFT study.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1108,29-39. |
| MLA | Qu, N,et al."Metal-metal multiple bond in low-valent diuranium porphyrazines and its correlation with metal oxidation state: A relativistic DFT study".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1108(2017):29-39. |
入库方式： OAI收割
来源：高能物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。