Organic Compounds of Actinyls: Systematic Computational Assessment of Structural and Topological Properties in [AnO2 (C2 O4 ) n ](2 n-2)- (An = U, Np, Pu, Am; n = 1-3) Complexes

Inorganic Chemistry
Meigang DuanJie Ma

Abstract

Exploring the bonding features between organics and actinide elements is a fundamental topic in nuclear waste separation. In this work, [AnO2(C2O4) n](2 n-2)- (An = U, Np, Pu, and Am; n = 1-3) complexes have been characterized by density functional theory. The actinyl oxalate complexes are found to exhibit the typical An-Oyl, An-Oeq bonds and Oyl-An-Oyl angles. Interatomic interaction analyzed by electron density difference, charge decomposition analysis, charges population, bond order, electron localization function, and quantum theory of atom in molecules indicates that An-Oeq bonds are ionic (closed-shell) bonding interaction with a small degree of covalent character. The similarities and differences between isomers have been discussed in the actinide coordination chemistry, and the orbital interactions also have been investigated through total, partial, and overlap population density of state diagrams. Besides, the electrostatic potential was used to predict the adsorption sites on the molecular vdW surface.

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Citations

May 10, 2020·Journal of Molecular Modeling·Huifeng ZhaoJie Ma

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