Analyses of Molecular Structure, Vibrational Spectra, NBO and NMR Studies of 3-Hydroxy Benzylidyne Trifluoride

Abstract

        In this analysis a combined theoretical and experimental studies on molecular structure, vibrational spectra, NBO and NMR properties of 3-Hydroxy Benzylidyne Trifluoride have been reported. The FT-IR  and FT-Raman spectra of the  title molecule were recorded in the region 4000-400 cm^-1 and 3000-50 cm^-1 respectively. The molecular geometry, vibrational frequencies and the bonding features of 3-Hydroxy Benzylidyne Trifluoride are precisely evaluated density functional theory B3LYP/6-311+G(d,p) & 6-31++G(d,p)  basis sets. The theoretically calculated vibrational frequencies are compared with the experimental FT-IR and FT-Raman spectra.  The stability of the title molecule  interpreted by NBO analysis.