FT-Raman, FT-IR spectral and DFT studies on 6, 8-dichloroflavone and 6, 8-dibromoflavone

Abstract

In this study, experimental and theoretical vibrational spectral results of the molecular structures of 6,8-dichloroflavone (6,8-dcf) and 6,8-dibromoflavone (6,8-dbf) are presented. The FT-IR and FT-Raman spectra of the compounds have been recorded together between 4000 and 400 cm(-1) and 3500-5 cm(-1) regions, respectively. The molecular geometry and vibrational wavenumbers of 6,8-dcf and 6,8-dbf in their ground state have been calculated by using DFT/B3LYP functional, with 6-31++ G(d,p) basis set used in calculations. All calculations were performed with Gaussian03 software. The obtained vibrational wavenumbers and optimized geometric parameters were seen to be in good agreement with the experimental data. Scale factors have been used in order to compare how the calculated and experimental data are in agreement. Theoretical infrared intensities are also reported. Copyright (C) 2009 John Wiley & Sons, Ltd.