Synthesis, spectroscopic and DFT investigation of dimethyl-2-(5-acetyl-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(triphenylphosphinylidene)succinate |
| |
Authors: | E. Vessally Y. Erdogdu K. Eskandari |
| |
Affiliation: | a Payame Noor University (PNU), Zanjan, Iran b Faculty of Chemistry, Tarbiat Moallem University, Tehran, Iran c Department of Physics, Ahi Evran University, Kirsehir, Turkey |
| |
Abstract: | 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. |
| |
Keywords: | Dimethyl-2-(5-acetyl-2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-yl)-3-(triphenylphosphinylidene)succinate Infrared spectra Density functional theory Vibrational spectra GIAO |
本文献已被 ScienceDirect 等数据库收录! |
|