Structural, Computational, and Biomolecular Interaction Study of Europium(III) and Iron(III) Complexes with Pyridoxal-Semicarbazone Ligand.

ABSTRACT: The coordination chemistry, structural characterization, and biomolecular interactions of europium(III) and iron(III) complexes with the pyridoxal-semicarbazone (PLSC) ligand were thoroughly examined using experimental and computational approaches. Single-crystal X-ray diffraction revealed that the europium complex exhibits a nine-coordinate geometry with one protonated and one deprotonated PLSC ligand and nitrato and aqua ligands. In contrast, the iron complex adopts a six-coordinate structure featuring a monoprotonated PLSC, two chlorido, and an aqua ligand. Hirshfeld surface analysis confirmed the significance of intermolecular contacts in stabilizing the crystal lattice. Theoretical geometry optimizations using DFT methods demonstrated excellent agreement with experimental bond lengths

SUBMITTER: Jevtovic V 

PROVIDER: S-EPMC12155188 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature