Synthesis, spectroscopic of dimethyl-2-(5-acetyl-2,2-dimethyl-4,6-dioxo-1,3-dioxan- 5-yl)-3-(triphenylphosphinylidene)succinate

The phosphorus ylides represent an outstanding achievement of the chemistry of the 20th century [1]. These compounds have been found to be useful in a wide variety of reactions which are of interest to synthetic chemists especially in the synthesis of naturally occurring products and compounds with biological and pharmacological activity [2–5]. In this work, dimethyl-2-(5-acetyl-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(triphenylphosphinylidene)succinate was synthesized and characterized by elemental analysis, FT-IR and 1H, 13C and 31P NMR. The vibrational wavenumbers, gauge including atomic orbital (GIAO) 1H and 13C chemical shift values of title compound in the ground state have been computed with density functional theory method (DFT) and the B3LYP functional. The basis sets used are 6-311G(d,p) and 6-31G(d). The harmonic vibrational wavenumbers have been computed and the scaled values have been compared with the experimental FT-IR spectra. The complete assignments have been performed on basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. Most of the computed wavenumbers are found to be in good agreement with the observed spectrum.