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

Y Sheena Mary; Hema Tresa Varghese; C Yohannan Panicker; Tugba Ertan; Ilkay Yildiz; Ozlem Temiz-Arpaci

doi:10.1016/j.saa.2007.12.041

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

Spectrochim Acta A Mol Biomol Spectrosc. 2008 Nov 15;71(2):566-71. doi: 10.1016/j.saa.2007.12.041. Epub 2008 Jan 16.

Authors

Y Sheena Mary¹, Hema Tresa Varghese, C Yohannan Panicker, Tugba Ertan, Ilkay Yildiz, Ozlem Temiz-Arpaci

Affiliation

¹ Thushara, Neethinagar-64, Pattathanam, Kollam 691021, Kerala, India.

PMID: 18280784
DOI: 10.1016/j.saa.2007.12.041

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.

MeSH terms

Benzoxazoles / chemistry*
Computer Simulation
Models, Molecular
Spectroscopy, Fourier Transform Infrared
Spectrum Analysis, Raman
Vibration*

Substances

5-nitro-2-(4-fluorophenyl)benzoxazole
Benzoxazoles