Complexation and bonding studies on [Ru(NO)(H₂O)₅]³⁺ with nitrate ions by using density functional theory calculation.

ABSTRACT: Complexation reactions of ruthenium-nitrosyl complexes in HNO₃ solution were investigated by density functional theory (DFT) calculations in order to predict the stability of Ru species in high-level radioactive liquid waste (HLLW) solution. The equilibrium structure of [Ru(NO)(NO₃)₃(H₂O)₂] obtained by DFT calculations reproduced the experimental Ru-ligand bond lengths and IR frequencies reported previously. Comparison of the Gibbs energies among the geometrical isomers for [Ru(NO)(NO₃) _x (H₂O)_5-x ]^(3-x)+/- revealed that the complexation reactions of the ruthenium-nitrosyl complexes with NO₃ ^- proceed via the NO₃ ^-</

SUBMITTER: Kato A 

PROVIDER: S-EPMC9055096 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature