Peculiar Differences between Two Copper Complexes Containing Similar Redox-Active Ligands: Density Functional and Multiconfigurational Calculations.

ABSTRACT: Transition metal complexes featuring redox-active ligands often exhibit multiple redox states, influenced by the interplay between the metal center and the ligand. This study delves into the electronic structures of two mononuclear complexes of copper with two similar redox-active urea azine ligands. The ligands differ by the replacement of an NCH₃ moiety by an S atom in the ligand backbone. Experimental analysis yields pronounced electronic structural disparities between these complexes, observable in both the solution and solid phases. Conventional quantum chemical methods, such as density functional theory using different functionals (B3LYP, TPSSh, and CAM-B3LYP), remain inadequate to rationalize the observed spectroscopic anomalies. However, a multiconfigurational approach e

SUBMITTER: Gerhards L 

PROVIDER: S-EPMC10792600 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature