Electronic absorption spectroscopy and time-dependent density functional theory calculations on the nickel(II) complex of 1,4-bis(pyrrol-2-ylmethyleneamino)butane

The electronic structure of the 1,4-bis(pyrrol-2-ylmethyleneamino)butane nickel(II) complex has been studied using electronic absorption spectroscopy and density functional theory (DFT) calculations. The DFT optimised structure is in excellent agreement with the X-ray crystal structure of the complex and time-dependent DFT calculations have been used to probe the nature of the transitions observed in the electronic absorption spectrum.

Graphical abstractThe electronic absorption spectrum of nickel(II) complexes of tetradentate ligands based on the imine condensation of pyrrol-2-carboxaldehyde with terminal alkyldiamines has been assigned using time-dependent density functional theory calculations. Excellent agreement was found between the calculations and experiments and this new understanding of electronic structure may facilitate the future design of potential radiopharmaceuticals.Figure optionsDownload full-size imageDownload as PowerPoint slide