Abstract

► The possible conformers have been presented. ► The molecular structure has been presented. ► The FT-IR and FT-Raman spectra have been recorded. ► Vibrational frequencies have been calculated. ► All calculations have been shown good correlation with the experimental data. In the present study, an exhaustive conformational search of the (triphenylphosphoranylidene) acetaldehyde has been performed. The FT-IR spectrum of this compound was recorded in the region 4000–400 cm −1 . The FT-Raman spectrum was also recorded in the region 3500–50 cm −1 . Vibrational frequencies of the title compound have been calculated by B3LYP method using 6-311++G(d,p) basis sets. The calculated geometric parameters and vibrational frequencies were analyzed and compared with obtained experimental results.

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