Study on molecular structure and vibrational spectra of (triphenylphosphoranylidene) acetaldehyde using DFT: A combined experimental and quantum chemical approach

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.

► 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.