Vibrational spectra and DFT calculations of the vibrational modes of Schiff base C18H17N3O2 (original) (raw)

Abstract

The Schiff base 4-{[(1E)-(2-Hydroxyphenyl)methylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (C18H17N3O2) is a synthetic compound with a variety of scientific and technological applications, such as clinic, analytic and pharmacologic. In this work FT-Raman spectrum and FT-infrared spectrum of C18H17N3O2 were investigated at 300 K. Vibrational wavenumber and wave vector have been predicted using Density Functional Theory (B3LYP) calculations with the 6-31 G(d,p) basis set. The description of the normal modes was performed by means of the potential energy distribution. A comparison with experiment allowed us to assign most of the normal modes of the crystal.► Synthesis of a Schiff base with potential use as drug for tropical diseases. ► Physical characterization of a substance. ► Density Functional Theory, Raman and infra red studies of a potential drug.

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