Cis and trans isomerism, conformers, molecular structure, relative energies, spectroscopic analysis, metal-ligand strength, and complete vibrational assignment of bis(4,4-dimethyl-1-phenylpentane-1,3-dionato) copper (II), Cu(dmpd)2, were investigated by applying calculated parameters such as density functional theory (DFT), Atoms in Molecules (AIM) study at the B3LYP/6-311G(d) level of theory and experimental techniques contains of vibrational spectra and UV spectroscopy. A comprehensive assignment of the experimental bands of Cu(dmpd)2 has been done. The DFT and spectroscopy techniques applied to consider the assessment of methyl and phenyl and t-But substituents in the β-position on the geometrical and vibrational analysis of complexes. So, the structure, Cu-O strength of the complex, UV spectrum, and vibrational bands of Cu(dmpd)2 compared to bis(benzoylacetonato) copper (II), Cu(bzac)2 and bis(2,2,6,6-tetramethylheptane-3,5-dionato)copper(II), Cu(tmhd)2, by the mentioned theoretical and experimental techniques. All of the simulated and spectroscopic methods supported that the Cu-O bond strength of Cu(dmpd)2is closeto Cu(bzac)2 and more than that Cu(tmhd)2 complex. Comparing the experimental and theoretical vibrational wavenumbers indicates that the transform is the major configuration in the specimen, which agrees with reported the single crystallography results.

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