Citation: GU Jia-Fang, XU Ke, CHEN Wen-Kai. DFT Studies on Structure and Spectral Properties of Organoactinide Complexes of Cp₄An and COT₂An (Cp^-=C₅H₅^-, COT^2-=C₈H₈^2-, An=U(Ⅳ), Pu(Ⅳ))[J]. Chinese Journal of Inorganic Chemistry, ;2017, 33(9): 1579-1586. doi: 10.11862/CJIC.2017.179 shu

DFT Studies on Structure and Spectral Properties of Organoactinide Complexes of Cp₄An and COT₂An (Cp^-=C₅H₅^-, COT^2-=C₈H₈^2-, An=U(Ⅳ), Pu(Ⅳ))

GU Jia-Fang ¹ ,
XU Ke ² ,
CHEN Wen-Kai ^3,,

1.
Department of Chemical Engineering, Fuzhou University Zhicheng College, Fuzhou 350002, China
2.
Minjiang College, Fuzhou 350108, China
3.
Department of Chemistry, Fuzhou University, Fuzhou 350108, China

Corresponding author: CHEN Wen-Kai, qc2008@fzu.edu.cn
Received Date: 21 March 2017
Revised Date: 14 June 2017

Figures(3)

Properties of Cp₄An and COT₂An (Cp^-=C₅H₅^-, COT^2-=C₈H₈^2-, An=U(Ⅳ), Pu(Ⅳ)) species both in gas phase and tetrahydrofuran (THF) solution are systematically studied by DFT (density functional theory). The solvent effect of THF is simulated by a conductor-like polarized continuum model (CPCM). Theoretical calculations show that the binding energies of the complexes are in the order of COT₂Pu>COT₂U>Cp₄Pu>Cp₄U. Solvent effects decreased binding energies of the structures. The optimized geometry structures and the IR spectra for the complexes in gas and aqueous phase are in accordance to the available experimental data very well. Detail studies on MO energy levels for Cp₄An and COT₂An with An=U(Ⅳ), Pu(Ⅳ)calculated with rsc ecp indicate that COT₂U and CP₄U favors triplets f_φ² and f_σ² configuration respectively, meanwhile, COT₂Pu and Cp₄Pu favor quintets f_σ¹f_π¹f_φ¹ and f_σ³f_δ¹ configuration respectively.
- organometallic,
- uranium,
- plutonium,
- density functional theory,
- solvent effect
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DFT Studies on Structure and Spectral Properties of Organoactinide Complexes of Cp4An and COT2An (Cp-=C5H5-, COT2-=C8H82-, An=U(Ⅳ), Pu(Ⅳ))

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通讯作者: 陈斌, bchen63@163.com

DFT Studies on Structure and Spectral Properties of Organoactinide Complexes of Cp₄An and COT₂An (Cp^-=C₅H₅^-, COT^2-=C₈H₈^2-, An=U(Ⅳ), Pu(Ⅳ))