Characterization of zinc complex with 4-(1E)-(2 Hydroxyphenyl)
methylideneamino-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one
by FT-IR and FT-Raman spectroscopies and DFT calculations
JOURNAL OF MOLECULAR STRUCTURE, (2020)DOI: 10.1016/j.molstruc.2019.127295
Abstract
In this study, we coordinate the Schiff base
4-(1E)-(2-Hydroxyphenyl)methylideneamino-1,5dimethyl-2-phenyl-1,
2-dihydro-3H-pyrazol-3-one, C18H17N3O2 with zinc ions to form a new
coordination compound with chemical formula C36H36N6O4Zn. This is the
first effort to determine the vibrational properties of the C36H36N6O4Zn
using infrared and Raman spectroscopy combined with Density functional
based methods (DFT). The vibrational modes analyses were performed based
on Potential Energy Distribution (PED). A comparison of theoretical and
experimental spectra allowed us to assign most of the normal modes of
the crystal and interpreted the experimental findings. According to our
results, the zinc ions coordinated with two imine nitrogens and two
pyrazolone oxygens. (C) 2019 Published by Elsevier B.V.