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

• DOI: 10.1016/j.molstruc.2012.01.033
• Publication Date: 2012-01-30T16:38:21Z
• Authors: J.A. Antunes; L.E. Silva; R.R.F. Bento; A.M.R. Teixeira; P.T.C. Freire; J.L.B. Faria; R.J. Ramos; C.B. Silva; J.A. Lima
• Keywords: Vibrational spectrum; Wavenumber; Base (topology)

Abstract The Schiff base 4-{[(1E)-(2-Hydroxyphenyl)methylidene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one (C 18 H 17 N 3 O 2 ) 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 C 18 H 17 N 3 O 2 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.