Theoretical and vibrational studies of 4,5-diphenyl-2-2 oxazole propionic acid (oxaprozin)

Sagdinc S., EŞME A.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.75, no.4, pp.1370-1376, 2010 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 75 Issue: 4
  • Publication Date: 2010
  • Doi Number: 10.1016/j.saa.2010.01.004
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1370-1376
  • Keywords: Oxaprozin, DFT, HF, FT-IR, FT-Raman, Hyperpolarizability, 1ST-ORDER MOLECULAR HYPERPOLARIZABILITIES, AB-INITIO, POLARIZABILITY, SPECTRA, DENSITY, DRUGS, FLURBIPROFEN, DICLOFENAC, CRYSTAL
  • Kocaeli University Affiliated: Yes

Abstract

The molecular structure, linear and nonlinear optical properties, and electronic properties of 4,5-diphenyl-2-2-oxazole propionic acid (oxaprozin) as a monomer were investigated by using Hartree-Fock (HF) and density functional theory (DFT) calculations that used 6-31G(d,p) basis set. The first-order hyperpolarizability of oxaprozin (OXA) was found to be 1.117 x 10(-30) esu. The structure of oxaprozin dimer with HF/6-31G(d) level caused by the shifts of O-H and C=O bands in the vibrational spectra of oxaprozin were also studied. Moreover, these calculated frequencies of oxaprozin dimer were compared with the solid FT-IR and FT-Raman spectra. The theoretical frequencies and infrared intensities were showed a good agreement with experimental data. (C) 2010 Elsevier B.V. All rights reserved.