DFT study of bis(picolinato-N,O)-copper(II) complex

The geometry of bis(pyridine-2-carboxylato-N,O)-copper(II) complex is optimized at B3LYP/6-311G∗ level of theory and compared with experimental data. Comparing the electronic structure of this complex with that of its anionic ligand does not indicate any mechanical strain in the five-membered Cu–O–C–C–N metallocycle. The copper d-electron population of 9.2 corresponds to Cu(II) oxidation state. Using 6-31G∗ basis sets produces an incorrect non-planar structure of the complex.

Graphical abstractThe geometry of bis(pyridine-2-carboxylato-N,O)-copper(II) complex is optimized at B3LYP/6-311G∗ level of theory and compared with experimental data. Comparing the electronic structure of this complex with that of its anionic ligand does not indicate any mechanical strain in the five-membered Cu–O–C–C–N metallocycle.Figure optionsDownload full-size imageDownload as PowerPoint slide