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Binuclear trivalent and tetravalent uranium halides and cyanides supported by cyclooctatetraene ligands
Wang CZ(王聪芝); Wu QY(吴群燕); Lan JH(蓝建慧); Chai ZF(柴之芳); Shi WQ(石伟群); Wang, CZ; Wu, QY; Lan, JH; Chai, ZF; Gibson, JK; Shi, WQ
2017
Source PublicationRADIOCHIMICA ACTA
ISSN0033-8230
Volume105Issue:1Pages:21-32
SubtypeArticle
AbstractAlthough the first organoactinide chloride Cp3UCl (Cp = eta(5)-C H-5(5)) was synthesized more than 50 years ago, binuclear uranium halides remain very rare in organoactinide chemistry. Herein, a series of binuclear trivalent and tetravalent uranium halides and cyanides with cyclooctatetraene ligands, (COT)(2)U2Xn (COT = eta(8)-C8H8; X = F, Cl, CN; n = 2, 4), have been systematically studied using scalar-relativistic density functional theory (DFT). The structures with bridging halide or cyanide ligands were predicted to be the most stable complexes of (COT)(2)U2X (n), and all the complexes show weak antiferromagnetic interactions between the uranium centers. However, for each species, there is no significant uranium-uranium bonding interaction. The bonding between the metal and the ligands shows some degree of covalent character, especially between the metal and terminal halide or cyanide ligands. The U-5f and 6d orbitals are predominantly involved in the metal-ligand bonding. All the (COT)(2)U2Xn species were predicted to be more stable compared to the mononuclear half-sandwich complexes at room temperature in the gas phase such that (COT)(2)U2X4 might be accessible through the known (COT)(2)U complex. The tetravalent derivatives (COT)(2)U2X4 are more energetically favorable than the trivalent (COT)(2)U2X2 analogs, which may be attributed to the greater number of strong metal-ligand bonds in the former complexes.
KeywordDensity functional calculations binuclear uranium complexes halides cyanides cyclooctatetraene
DOI10.1515/ract-2016-2615
WOS KeywordTRANSITION-METAL-COMPLEXES ; SEGMENTED CONTRACTION SCHEME ; EXCHANGE COUPLING-CONSTANTS ; PSEUDOPOTENTIAL BASIS-SETS ; DENSITY-FUNCTIONAL THEORY ; ELECTRONIC-STRUCTURES ; M(CO)(6) M=CR ; MAGNETIC-PROPERTIES ; CORRELATION-ENERGY ; APPROXIMATION
Indexed BySCI ; SCOPUS
Language英语
WOS Research AreaChemistry ; Nuclear Science & Technology
WOS SubjectChemistry, Inorganic & Nuclear ; Nuclear Science & Technology
WOS IDWOS:000394245800002
Citation statistics
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/284954
Collection多学科研究中心
Affiliation中国科学院高能物理研究所
First Author AffilicationInstitute of High Energy
Recommended Citation
GB/T 7714
Wang CZ,Wu QY,Lan JH,et al. Binuclear trivalent and tetravalent uranium halides and cyanides supported by cyclooctatetraene ligands[J]. RADIOCHIMICA ACTA,2017,105(1):21-32.
APA 王聪芝.,吴群燕.,蓝建慧.,柴之芳.,石伟群.,...&Shi, WQ.(2017).Binuclear trivalent and tetravalent uranium halides and cyanides supported by cyclooctatetraene ligands.RADIOCHIMICA ACTA,105(1),21-32.
MLA 王聪芝,et al."Binuclear trivalent and tetravalent uranium halides and cyanides supported by cyclooctatetraene ligands".RADIOCHIMICA ACTA 105.1(2017):21-32.
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