LAUSR

Abstract Two binuclear complexes of molecular formula [CoIICl(H3L)(H2O)]2Cl2 (1) and [CuIICl2(H3L)]2 (2), where H3L stands for the chiral ligand (2-pyridin-2-yl-1,3-oxazolidine-4,4-diyl)dimethanol) were obtained. The complexes and H3L ligand were formed using an one-pot strategy and characterized by spectroscopy techniques (FT-IR and UV-Vis), X-ray diffraction and theoretical calculations. The crystal structure revealed that both compounds feature a [M2Cl2] core and two ligand enantiomers, namely 8S,6R,1R-H3L and 8R,6S,1S-H3L in each molecular unit. Absorption spectroscopy supported by DFT studies indicated that the H3L pyridine moiety plays a key role to the charge transfer observed in 1 and 2. Finally, a time-dependent change in the absorption spectra profiles of 1 and 2 was seen in stability studies in aqueous solutions, which was associated to the ligand replacement reactions and/or changes in coordination geometry. Molecular dynamics confirmed that aqueous solutions of both compounds are quickly undergoing a symmetrical breakdown of the former binuclear core, leading to mononuclear units. For 1, this process goes towards the H3L release, while 2 remains as a mononuclear H3L-containing species in penta- and hexacoordinate forms.