Structural conformations and vibrational spectral study of chloroflavone with density functional theoretical simulations


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ERDOĞDU Y., ÜNSALAN O. , SAJAN D., GÜLLÜOĞLU M. T.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.76, no.2, pp.130-136, 2010 (Journal Indexed in SCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 76 Issue: 2
  • Publication Date: 2010
  • Doi Number: 10.1016/j.saa.2010.02.043
  • Title of Journal : SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Page Numbers: pp.130-136

Abstract

NIR-FT Raman and FT-IR spectra of 6-chloroflavone were recorded and analyzed. The vibrational wavenumber of the compound have been computed using B3LYP/6-31++G(d,p) level to derive the equilibrium geometry, conformational stability, molecular orbital energies and vibrational wavenumbers. The carbonyl stretching vibrations have been lowered due to conjugation and hydrogen bonding in the molecules. The assignment of fundamental vibrations agrees well with the calculated wavenumbers. (C) 2010 Elsevier B.V. All rights reserved.