Insight into the nature of M-C bonding in the lanthanide/actinide-biscarbene complexes: a theoretical perspective

doi:10.1039/c8dt02702a

	Insight into the nature of M-C bonding in the lanthanide/actinide-biscarbene complexes: a theoretical perspective
	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)
刊名	DALTON TRANSACTIONS
	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
内容类型	期刊论文
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.