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

ERDOĞDU Y., ÜNSALAN O., Sajan D., Gulluoglu M. T.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.76, sa.2, ss.130-136, 2010 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 76 Sayı: 2
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1016/j.saa.2010.02.043
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.130-136
  • Anahtar Kelimeler: Infrared spectra, Raman Spectra, Density functional theory, 6-Chloroflavone, ELECTRONIC-STRUCTURE, AB-INITIO, FLAVONE, DERIVATIVES, QUERCETIN, RAMAN
  • Gazi Üniversitesi Adresli: Hayır

Özet

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.