Normal Coordinate Analysis of Bis(Acetylacetonato)zinc(II) and its monohydrated complexes

The metal complexes of β-diketones are well known compounds, which are now the mostwidely used class of NMR shift reagents for better resolution of the nuclear magneticresonance spectroscopy [1,2]. These complexes are also useful materials in laser technologyand in the polymer industry [3]. Furthermore, metal β-diketone complexes have been utilizedfor preparation of supported catalysts and as precursors for heterogeneous catalysts [4].Because of their high stability, these complexes can be used in determination of trace metalcations, thus, they have found increasing application as metal extractants [5]. The vibrationalspectra, and metal-ligand strength of many metal β-diketonate complexes have beenextensively studied [6].The aim of present study is to investigate the structure, metal–ligand (Zn-O) bondstrength, and vibrational assignment of bis(acetylacetonato)zinc(II), Zn(acac)2, and itsmonohydrated complexes by means of density functional theory (DFT) calculations.