Vibrational spectroscopic studies and ab initio calculations of 5-nitro-2-(p-fluorophenyl)benzoxazole.
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.
Mary
Y Sheena
YS
Thushara, Neethinagar-64, Pattathanam, Kollam 691021, Kerala, India.
Varghese
Hema Tresa
HT
Panicker
C Yohannan
CY
Ertan
Tugba
T
Yildiz
Ilkay
I
Temiz-Arpaci
Ozlem
O
D001583:Benzoxazoles / Q000737:chemistry*; D003198:Computer Simulation; D008958:Models, Molecular; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D014732:Vibration
C534155:5-nitro-2-(4-fluorophenyl)benzoxazole; D001583:Benzoxazoles