Theoretical Study on Unsupported Uranium-Metal Bonding in Uranium-Group 8 Complexes

doi:10.1021/acs.organomet.8b00391

	Theoretical Study on Unsupported Uranium-Metal Bonding in Uranium-Group 8 Complexes
	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
刊名	ORGANOMETALLICS
	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
内容类型	期刊论文
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.