Overlap integrals and excitation energies calculations in trivalent lanthanides 4f orbitals in pairs Ln-L (L = Ln, N, O, F, P, S, Cl, Se, Br, and I)
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137884
Abstract: Abstract In this work, DFT-based calculations of overlap integrals (ρ) and excitations energies (Δe) associated with the diatomic-like pairs Ln3+-Ligand and Ln-Ln’ are presented. The ρ and Δe quantities are useful for the calculations of… read more here.
Keywords: overlap integrals; trivalent lanthanides; energies calculations; integrals excitation ... See more keywords
Complexation of a Nitrilotriacetate-Derived Triamide Ligand with Trivalent Lanthanides: A Thermodynamic and Crystallographic Study.
Sign Up to like & getrecommendations! Published in 2023 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.2c04311
Abstract: Non-heterocyclic N-donor nitrilotriacetate-derived triamide ligands are one of the most promising extractants for the selective extraction separation of trivalent actinides over lanthanides, but the thermodynamics and mechanism of the complexation of this kind of ligand… read more here.
Keywords: complexation; ligand; derived triamide; nitrilotriacetate derived ... See more keywords