Tris(β-ketoiminato)ruthenium(III) – Structural and electronic data of the neutral, oxidized and reduced forms

摘要

In this data article, density functional theory (DFT) calculated data for the optimized geometries and electronic structure data of the neutral, oxidized and reduced forms of thefacandmerisomers of tris(amino-pent-3-en-2-onato-N,O)ruthenium(III) as representative example of tris(β-ketoiminato)ruthenium(III) complexes is provided. Energy-level diagrams of the neutral, oxidized and reduced molecules, show the effect on the molecular energy levels and the electron occupation of the frontier orbitals, when the neutral complex is oxidized or reduced. The DFT calculated data also confirms the spin state of the molecules and show that thefacandmerisomers of tris(amino-pent-3-en-2-onato-N,O)ruthenium(III) are equi-energetic.