Correlation between Am(III)/Eu(III) selectivity and covalency in metal-chalcogen bonds using density functional calculations

IR

Bibliographic Information

Other Title
  • 密度汎関数法を用いたAm(III)/Eu(III)選択性と金属-カルコゲン結合における共有結合性との相関

Abstract

We applied density functional theory calculations to Am(III) and Eu(III) complexes with chalcogen-donor ligands of the formula N(EPMe$_{2}$)$_{2}$$^{-}$ (E = O, S, Se, Te). We calculated the equilibrium structures and relative stabilities of the complexes in the complexation reaction. The results indicated that the tendency of the relative stability is O $\ll$ S $\sim$ Se $\sim$ Te, which is consistent with the trend of soft acid classification. Molecular orbital overlap population analysis suggested that this tendency can be correlated with the bonding type in the covalent interaction between the f-orbitals of the metal atom and the chalcogen-donor atoms.

Journal

Details 詳細情報について

Report a problem

Back to top