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Actinide (An = Th-Pu) dimetallocenes: promising candidates for metal-metal multiple bonds
Wang CZ(王聪芝); Lan JH(蓝建慧); Wu QY(吴群燕); Zhao YL(赵宇亮); Chai ZF(柴之芳); Shi WQ(石伟群); Wang, CZ; Gibson, JK; Lan, JH; Wu, QY; Zhao, YL; Li, J; Chai, ZF; Shi, WQ
Corresponding Author石伟群
AbstractSynthesis of complexes with direct actinide-actinide (An-An) bonding is an experimental 'holy grail' in actinide chemistry. In this work, a series of actinide dimetallocenes An(2)Cp(2)* (Cp* = C-5(CH3)(5), An = Th-Pu) with An-An multiple bonds have been systematically investigated using quantum chemical calculations. The coaxial Cp*-An-An-Cp* structures are found to be the most stable species for all the dimetallocenes. A Th-Th triple bond is predicted in the Th2Cp2* complex, and the calculated An-An bond orders decrease across the actinide series from Pa to Pu. The covalent character of the An-An bonds is analyzed by using natural bond orbitals (NBO), molecular orbitals (MO), the quantum theory of atoms in molecules (QTAIM), and electron density difference (EDD). While Th 6d orbitals dominate the Th-Th bonds in Th2Cp2*, the An 6d-orbital characters decrease and 5f-orbital characters increase for complexes from Pa2Cp2* to Pu2Cp2*. All these actinide dimetallocenes are stable in the gas phase relative to the AnCp* reference at room temperature. Based on the reactions of AnCp(2)* and An, Th2Cp2*, Pa2Cp2* and possibly also U2Cp2* should be accessible as isolated molecules under suitable synthetic conditions. Our results shed light on the molecular design of ligands for stabilizing actinide-actinide multiple bonds.
Subject AreaChemistry
Indexed BySCI ; EI ; CA ; MEDLINE
WOS Research AreaChemistry, Inorganic & Nuclear
WOS SubjectChemistry
WOS IDWOS:000362353100007
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Document Type期刊论文
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GB/T 7714
Wang CZ,Lan JH,Wu QY,et al. Actinide (An = Th-Pu) dimetallocenes: promising candidates for metal-metal multiple bonds[J]. DALTON TRANSACTIONS,2015,44(39):17045-17053.
APA 王聪芝.,蓝建慧.,吴群燕.,赵宇亮.,柴之芳.,...&Shi, WQ.(2015).Actinide (An = Th-Pu) dimetallocenes: promising candidates for metal-metal multiple bonds.DALTON TRANSACTIONS,44(39),17045-17053.
MLA 王聪芝,et al."Actinide (An = Th-Pu) dimetallocenes: promising candidates for metal-metal multiple bonds".DALTON TRANSACTIONS 44.39(2015):17045-17053.
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