Vibrational spectroscopic studies and ab initio calculations of 5-nitro-2-(p-fluorophenyl)benzoxazole

Mary Y. S., Varghese H. T., Panicker C. Y., Ertan T., YILDIZ İ., ARPACI Ö.

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, vol.71, no.2, pp.566-571, 2008 (SCI-Expanded) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 71 Issue: 2
  • Publication Date: 2008
  • Doi Number: 10.1016/j.saa.2007.12.041
  • Journal Name: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.566-571
  • Keywords: FT-IR, Ab initio calculation, Benzoxazole, SUBSTITUTED NITROBENZENES, HETEROATOM DERIVATIVES, BENZENE-DERIVATIVES, SPECTRA, BENZOXAZOLE, NITRO, FREQUENCIES, BENZOFURAN, INDENE, ACID
  • Ankara University Affiliated: Yes

Abstract

5-Nitro-2-(p-fluorophenyl)benzoxazole was prepared by heating 2-hydroxy-5-nitro aniline with p-fluorobenzoic acid in polyphosphoric acid. The FT-IR spectrum is recorded and analysed. The vibrational frequencies and corresponding vibrational assignments are examined theoretically using the Gaussian03 set of quantum chemistry codes. Predicted infrared and Raman intensities are reported. (C) 2008 Elsevier B.V. All rights reserved.