In Search of Covalency Measure of Gd(III)-Ligand Interactions.

ABSTRACT: Experimental electron density distribution of the [C(NH₂)₃]₃[Gd(EDTA)F₂]·H₂O crystal was determined. The derived experimental and theoretical (DFT) topological parameters such as ∇²ρ_c, ρ_c, bond degree (BD), kinetics, and potential energy were used to study the nature of Gd-O, Gd-F, and Gd-N interactions. The natural charge of the Gd is 1.86; the natural configuration of the cation is [Xe]6s^0.134f^7.105d^0.83, and the covalency of the Gd-L bond is mainly connected with the transfer of charge from the sp^x ligand orbitals onto the 5d orbitals of the Gd cation. Simultaneously, the donation of charge onto the 6s and 4f orbitals occurs to a lesser extent. Moreo

SUBMITTER: Janicki R 

PROVIDER: S-EPMC11440599 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature