Abstract

R. Kumutha*¹, M. S. Sampath Krishnan², M. Thirumalai Kumar³

DOI : http://dx.doi.org/10.13005/ojc/300451

The title compound 2(2-Hydroxyphenyl)-N-phenyl Nitrone (2HPNPN) was synthesized and characterized by FT-IR, FT-Raman spectral analysis. The molecular geometry,  harmonic  vibrational  frequencies  and  bonding features  of the title compound in the ground state are computed at three parameter hybrid functional Lee-Yang-parr/6-311++G(d,p) levels of theory. The assignments of the vibrational spectra have been carried out with the help of normal  co-ordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMF). Finally, the calculations are applied to simulated FT-IR and FT-Raman spectra of the title compound which show good agreement with observed spectra.

Computational Studies; The title compound; bonding features

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