Computational insight into a mechanistic overview of water exchange kinetics and thermodynamic stabilities of bis and tris-aquated complexes of lanthanides.

ABSTRACT: A thorough investigation of Ln³⁺ complexes with more than one inner-sphere water molecule is crucial for designing high relaxivity contrast agents (CAs) used in magnetic resonance imaging (MRI). This study accomplished a comparative stability analysis of two hexadentate (H₃cbda and H₃dpaa) and two heptadentate (H₄peada and H₃tpaa) ligands with Ln³⁺ ions. The higher stability of the hexadentate H₃cbda and heptadentate H₄peada ligands has been confirmed by the binding affinity and Gibbs free energy analysis in aqueous solution. In addition, energy decomposition analysis (EDA) reveals the higher binding affinity of the peada^4- ligand than the cbda^3- ligand towards Ln³⁺ ions

SUBMITTER: Keot N 

PROVIDER: S-EPMC9816859 | biostudies-literature | 2023 Jan

REPOSITORIES: biostudies-literature