Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 3-(6-benzoyl-2-oxobenzo[d]oxazol-3(2H)-yl)propanoic acid

Arslan H., Algul Ö., Onkol T.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, cilt.70, sa.3, ss.606-614, 2008 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 70 Sayı: 3
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.saa.2007.08.008
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.606-614
  • Anahtar Kelimeler: ab initio calculations, density functional calculations, FT-IR, benzoxazol, NSAIDs, ANTIINFLAMMATORY ACTIVITY, TIARAMIDE HYDROCHLORIDE, PROPANOIC ACID, DERIVATIVES, SPECTRA, BENZIMIDAZOLES
  • Erzincan Binali Yıldırım Üniversitesi Adresli: Hayır

Özet

The molecular structure, vibrational frequencies and infrared intensities of the 3-(6-benzoyl-2-oxobenzo[d]oxazol-3(2H)-yl)propanoic acid were calculated by the HF and DFr methods using 6-31G(d) basis set. The FT-infrared spectra have been measured for the title compound in the solid state. We obtained 11 stable conformers for the title compound, however the Conformer 1 is approximately 3.88 kcal/mol more stable than the Conformer 11. The comparison of the theoretical and experimental geometry of the title compound shows that the X-ray parameters fairly well reproduce the geometry of the Conformer 1. The harmonic vibrations computed of this compound by the B3LYP/6-31G(d) method are in a good agreement with the observed IR spectral data. Theoretical vibrational spectra of the title compound were interpreted by means of PEDs using VEDA 4 program. (C) 2007 Elsevier B.V. All rights reserved.