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

Add time:08/05/2019    Source:sciencedirect.com

Dimethyl-2-(5-acetyl-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(triphenylphosphinylidene)succinate has been 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.

We also recommend Trading Suppliers and Manufacturers of 5-(1-Hydroxyethylidene)-2-methyl-1,3-cyclopentadiene-1,3-dicarboxylic acid dimethyl ester (cas 14374-51-7). Pls Click Website Link as below: cas 14374-51-7 suppliers

Prev:Magnetic measurements on dysprosium sulphate octahydrate and the nature of its ligand field
Next:Synthesis of 3-substituted and 3,4-disubstituted pyrazolin-5-ones)