Structure and Vibrational Analysis of Zinc (II) Heptane-3,5-Dione

Some kinds of catalysts are synthesized using different methal β-diketonates [1,2]. In thisstudy, the structure and vibrational spectra of zinc (II) heptane-3,5-dione, Zn(HPD)2, wereinvestigated by density functional theory (DFT) studies. The molecular equilibrium geometryand vibrational wavenumbers of this complex were calculated at the B3LYP/6-311G* level oftheory. Eleven stable conformers have been obtained. The vibrational wavenumbers of the moststable conformer were assigned. The calculated geometrical parameters and vibrationalwavenumbers were compared with the corresponding data of zinc (II) acetylacethonate,Zn(acac)2 (as the simplest similar complex), and the ligand [3]. Different parameters like Zn-Odistances show that Zn(HPD)2 is more stable than Zn(acac)2. The same result can be concludedby investigating NBO analysis.

کلیدواژه ها:

β-Diketonates ، DFT ، Vibrational Wave Numbers