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

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

FT-Raman and FT-IR spectra of 5-methyl-2-( p-fluorophenyl)benzoxazole were recorded and analysed. The vibrational frequencies of the compound have been computed using the Hartree-Fock/6-31G* basis and compared with the experimental values.

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Veröffentlicht in:Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2007-07, Vol.67 (3), p.744-749
Hauptverfasser: Anto, P.L., Panicker, C. Yohannan, Varghese, Hema Tresa, Philip, Daizy, Temiz-Arpaci, Ozlem, Tekiner-Gulbas, Betul, Yildiz, Ilkay
Format: Artikel
Sprache:eng
Schlagworte:
Benzoxazole
Benzoxazoles - chemistry
FT-IR
FT-Raman
HF ab initio calculation
Models, Chemical
Spectroscopy, Fourier Transform Infrared
Spectrum Analysis, Raman
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Beschreibung
Zusammenfassung:FT-Raman and FT-IR spectra of 5-methyl-2-( p-fluorophenyl)benzoxazole were recorded and analysed. The vibrational frequencies of the compound have been computed using the Hartree-Fock/6-31G* basis and compared with the experimental values.
ISSN:1386-1425
DOI:10.1016/j.saa.2006.08.026