Vibrational spectroscopic studies and theoretical calculations of 2-phenyl-4H-3,1-benzoxazin-4-one  

K. R. Ambujakshan¹, H.T. Varghese², S. Mathew³, S.Ganguli⁴, A. K.

¹Department of Physics, MES Ponnani College, Ponnani South, Malappuram, Kerala (India).

²Department of Physics, Fatima Mata National College, Kollam, Kerala (India).

³Department of Physics, Mar Thoma College, Thiruvalla, Kerala (India).

⁴BCDA College of Pharmacy, 78, Jessore Road, Hridaypur, Barasat, Kolkata, West Bengal (India).

⁵Department of Chemistry, North Bengal University, Raja Rammohunpur, Siliguri, West Bengal (India).

⁶Department of Physics, TKM College of Arts and Science, Kollam, Kerala (India).

 

ABSTRACT:

FT-IR and FT-Raman spectra of 2-phenyl-4H-3,1-benzoxazin-4-one were recorded and analyzed. The vibrational waves of the title compound have been computed using the Hartree-Fock and B3LYP levels of theory using 6-31G* basis set and compared with the experimental data. The results indicate that B3LYP calculations approximate the observed fundamental wavenumbers much better than the HF results. The first hyperpolarizability value is also reported. The prepared compound was identified by NMR and mass spectra.

KEYWORDS:

IR; Raman; HF; DFT calculations; Benzoxazin

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Copy the following to cite this article: Ambujakshan K. R, Varghese H. T, Mathew S, Ganguli S, A. K. Vibrational spectroscopic studies and theoretical calculations of 2-phenyl-4H-3,1-benzoxazin-4-one. Orient J Chem 2008;24(3).

Copy the following to cite this URL: Ambujakshan K. R, Varghese H. T, Mathew S, Ganguli S, A. K. Vibrational spectroscopic studies and theoretical calculations of 2-phenyl-4H-3,1-benzoxazin-4-one. Orient J Chem 2008;24(3). Available from: http://www.orientjchem.org/?p=24919