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

• 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
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2012.01.033

► 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.