The effect of phenyl subst itutions on the structure and metal- li gand bond stre ngth of c opper acetylacetona te. A DFT study.

β-diketo nes are impo rtant organic reagents and were found to be useful chelatin g ligands. T he investigation on th e structures and prop erties of metal β-dike tonates is of significant importance because of a variety of potential applications [۱, ۲]. The most studies on metal complexes of β-dike tones have been carried out on co mplexes of acetylaceto ne (AA) an d their properties. How ever, there are only fe w studies on metal complexes of be nzoylaceto ne (BA) and dibenzoyl methane (DB M) and the ir properties, especially their stabilities. The aim of the present work is to investigat e the effect of phenyl substitutions (instead of t he methyl groups in th eβposition of AA) on the structu re and metal-ligand bon d strength of copper acetylacetonate using density fun ctional theory (DFT). Hence, the structure of Cu(AA)۲, Cu(BA)۲, and Cu(D BM)۲ are optimized and the structural pa rameters are compared.

کلیدواژه ها:

Cu complexes ، DFT ، β-diketones ، Complex stability.