Insight into the nature of M-C bonding in the lanthanide/actinide-biscarbene complexes: a theoretical perspective
文献类型：期刊论文
| 作者 | Cheng, ZP; Chai ZF(柴之芳) ; Shi WQ(石伟群); Wu, QY; Lan, JH; Wang, CZ; Chai, ZF; Gibson, JK; Shi, WQ; Wu Q(吴群)
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| 刊名 | DALTON TRANSACTIONS
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| 出版日期 | 2018 |
| 卷号 | 47期号:36页码:12718-12725 |
| ISSN号 | 1477-9226 |
| DOI | 10.1039/c8dt02702a |
| 文献子类 | Article |
| 英文摘要 | We have investigated M-C bonds in lanthanide and actinide complexes ML2 (M = Ce, Th, U, Np and Pu; L = C(PPh2 NMes)(2)) using scalar-relativistic theory. The M-C bonds possess typical sigma and pi bonding character, except for the nearly pi-only Th C bonds. The metal valence electrons significantly reside in the valence d and f orbitals for CeL2, UL2, NpL2 and PuL2, while for ThL2 most electron population is in 6d orbitals. The contribution of 6d orbitals to the An-C bonds decreases and that of 5f orbitals increases across the actinide series. OTAIM (quantum theory of atoms in molecules) and NBO (natural bond orbital) analyses confirm that the M-C bonds possess significant covalent character. This work provides insights into the contributions of d and f valence orbitals to M-C bonding. And inclusion of Np and Pu in this evaluation extends understanding to later actinides. |
| 电子版国际标准刊号 | 1477-9234 |
| WOS关键词 | NUCLEOPHILIC CARBENE COMPLEXES ; SEGMENTED CONTRACTION SCHEME ; PSEUDOPOTENTIAL BASIS-SETS ; ELECTRON-DENSITY ; ACTINIDE COMPLEXES ; MULTIPLE BONDS ; CORRELATION-ENERGY ; TRANSITION-METAL ; SCREENING MODEL ; CHEMICAL-BONDS |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000444812400030 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/286362]  |
| 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 | Cheng, ZP,Chai ZF,Shi WQ,et al. Insight into the nature of M-C bonding in the lanthanide/actinide-biscarbene complexes: a theoretical perspective[J]. DALTON TRANSACTIONS,2018,47(36):12718-12725. |
| APA | Cheng, ZP.,柴之芳.,石伟群.,Wu, QY.,Lan, JH.,...&王聪芝.(2018).Insight into the nature of M-C bonding in the lanthanide/actinide-biscarbene complexes: a theoretical perspective.DALTON TRANSACTIONS,47(36),12718-12725. |
| MLA | Cheng, ZP,et al."Insight into the nature of M-C bonding in the lanthanide/actinide-biscarbene complexes: a theoretical perspective".DALTON TRANSACTIONS 47.36(2018):12718-12725. |
入库方式： OAI收割
来源：高能物理研究所
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