Infrared and Raman spectra, vibrational assignment, NBO analysis and DFT calculations of 6-aminoflavone

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Erdogdu Y., Unsalan O. , AMALANATHAN M., Joe I. H.

JOURNAL OF MOLECULAR STRUCTURE, vol.980, pp.24-30, 2010 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 980
  • Publication Date: 2010
  • Doi Number: 10.1016/j.molstruc.2010.06.032
  • Page Numbers: pp.24-30
  • Keywords: FT-infrared, FT-Raman, DFT, 6-Aminoflavone, NBO, AB-INITIO, FT-RAMAN, AMINOFLAVONE, DERIVATIVES, CRYSTAL, IR


In this study, the experimental and theoretical study on the FT-infrared and FT-Raman spectra of 6-aminoflavone (6AF) are presented. The FT-IR (4000-400 cm(-1)) and FT-Raman (3500-50 cm(-1)) spectral measurements of solid sample of 6AF have been done. The geometric structure, conformational analysis, vibrational wavenumbers of 6AF in the ground state have been calculated by using Density Functional Method (B3LYP) with 6-311++G(d,p) as basis set. The normal modes were assigned by potential energy distribution (PED) calculations. A detailed vibrational spectral analysis was carried out and assignments of the observed bands have been proposed on the basis of fundamentals. Theoretically predicted vibrational wavenumbers were compared with available experimental data of molecule. The present experimental analysis on vibrational modes of 6AF can be well supported by theoretical analysis. (C) 2010 Elsevier B.V. All rights reserved.