Abstract

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

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.

IR; Raman; HF; DFT calculations; Benzoxazin

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