DFT studies on the Structure and metal-ligand bond strength in bis (trifluoroacetylacetonato)copper (II)

In this paper, molecular structure, relative stability and ligand-metal bond strength of bis (trifluoroacetylaceton) copper (II), Cu (tfaa) 2, have been investigated by applying density functional theory (DFT), Natural Bond Orbital (NBO) theory, and Atoms-in-Molecules (AIM) analysis. And also in order to understanding the substitution effects of methyl groups by CF3 groups on the the structure and stability of complex, structere of this compound compared with Copper(II)acetylacetonate, Cu(acac)2. the obtained results indicate that substitution of a methyl group with a CF3 group slightly weakens the bond strength of metal-oxygen.

Keywords:

β-Diketonate complex , bis (trifluoroacetylaceton) copper (II) , Molecular structure , AIM , Density functional theory