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, cilt.71, sa.2, ss.566-571, 2008 (SCI-Expanded) identifier identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 71 Sayı: 2
  • Basım Tarihi: 2008
  • Doi Numarası: 10.1016/j.saa.2007.12.041
  • Dergi Adı: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.566-571
  • Anahtar Kelimeler: FT-IR, Ab initio calculation, Benzoxazole, SUBSTITUTED NITROBENZENES, HETEROATOM DERIVATIVES, BENZENE-DERIVATIVES, SPECTRA, BENZOXAZOLE, NITRO, FREQUENCIES, BENZOFURAN, INDENE, ACID
  • Ankara Üniversitesi Adresli: Evet

Özet

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.