Vibrational (FT-IR and FT-Raman) spectral investigations of 7-aminoflavone with density functional theoretical simulations

ERDOĞDU Y. , Dereli O., Sajan D., Joseph L., ÜNSALAN O., Gulluoglu M. T.

MOLECULAR SIMULATION, vol.38, no.4, pp.315-325, 2012 (Journal Indexed in SCI) identifier

  • Publication Type: Article / Article
  • Volume: 38 Issue: 4
  • Publication Date: 2012
  • Doi Number: 10.1080/08927022.2011.632416
  • Title of Journal : MOLECULAR SIMULATION
  • Page Numbers: pp.315-325


FT-Raman and FT-IR spectra of the 7-aminoflavone have been recorded and analysed. The detailed interpretation of the vibrational spectra has been carried out with the aid of normal coordinate analysis following the scaled quantum mechanical force field methodology. The various intramolecular interactions that are responsible for stabilisation of the molecule were revealed by natural bond orbital analysis. The obtained vibrational wavenumbers and optimised geometric parameters were observed to be in good agreement with the experimental data. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules.