Vibrational spectra and DFT calculations of the vibrational modes of Schiff base C18H17N3O2

► 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. The Schiff base 4-{[(1E)-(2-Hydroxyphenyl)methylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-p...

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Bibliographic Details
Published in:Journal of molecular structure 2012-04, Vol.1013, p.126-133
Main Authors: Antunes, J.A., Silva, L.E., Bento, R.R.F., Teixeira, A.M.R., Freire, P.T.C., Faria, J.L.B., Ramos, R.J., Silva, C.B., Lima, J.A.
Format: Article
Language:English
Subjects:
C18H17N3O2 crystal
Crystals
Density functional theory
IR spectroscopy
Mathematical analysis
Molecular structure
Normal modes
Potential energy
Raman scattering
Schiff bases
Vibrational spectra
Wavenumber
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Summary:► 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. 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 300K. 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.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2012.01.033