Vibrational spectra and structures of zinc carboxylates I. Zinc acetate dihydrate

Directed anisotropy in bis(acetato-κ2O,O′)diaquazinc(II) at 110 and 250 K

“…The plane of the water molecule makes an angle of 33 (2) with the Zn1-O1 bond in (Ia). This is in contrast with the trigonal coordination with an angle of 0.2 (6) reported in the literature (Ishioka et al, 1997(Ishioka et al, , 1998. The Zn1-O1 bond to the coordinated water molecule is about 0.15 Å shorter than the Zn1-O2 and Zn1-O3 bonds to the carboxylate group (Tables 1 and 3).…”

“…The crystal structure of (I) is best described in the centrosymmetric space group C2/c. In the literature there is a report of a refinement in Cc, which was unsuccessful due to abnormalities in the displacement parameters and the bond distances, which caused the authors to choose C2/c (Ishioka et al, 1998). If the structure is solved in P1, the routine ADDSYM in PLATON (Spek, 2003) and the space group algorithm of SUPERFLIP (Palatinus & van der Lee, 2008) strongly suggest a transformation to C2/c.…”

Mild Synthetic Routes to High‐Surface Zinc Oxide Nanopowders

“…Moreover, the position of these peaks indicate that acetate is attached to the ZnO surface as a monodentate ligand. [36,37] The stretching vibration mode of the CH 3 group can also be detected at 2930 cm -1 . Furthermore, the incorporation of acetate was quantified by elemental analysis (1.50 and 3.50 wt.-% for the direct and ammonia routes, respectively).…”

A theoretical study of a homologous series of zinc n-alkanoates (2 ≤ n ≤ 8): Structural analysis, evaluation of their interactions and monofilm formation

“…Therefore, it is worth to compare these simulated frequencies with the experimental ones to validate the conducted calculations. Table 3 shows the comparison between the experimental [40,41] and the simulated wavenumbers of the zinc acetate and zinc acetate dihydrate. For the zinc acetate, the bands at 692 and 1027 cm −1 are assigned as the angular deformation of the carboxyl and the methyl groups, respectively.…”

“…Nara et al conducted ab initio molecular orbital calculations in order to study this particular feature and proposed an equation based on geometric parameters to predict the difference between the asymmetric and symmetric stretching mode of the carboxylate group [43]. However, this proposed equation failed to predict the difference for the zinc acetate dihydrate [41]. Therefore, it is good to comment that DFT calculations with periodic boundary conditions can be an excellent tool to study the vibrational frequencies and their assignments of the zinc carboxylates, since the experimental assignments are conducted by normal mode analysis.…”