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


Vessally E., Fereyduni E., ERDOĞDU Y. , Habibi A., Eskandari K., Gulluoglu M. T.

JOURNAL OF MOLECULAR STRUCTURE, vol.985, no.1, pp.120-127, 2011 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 985 Issue: 1
  • Publication Date: 2011
  • Doi Number: 10.1016/j.molstruc.2010.10.031
  • Title of Journal : JOURNAL OF MOLECULAR STRUCTURE
  • Page Numbers: pp.120-127

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 H-1, C-13 and P-31 NMR. The vibrational wavenumbers, gauge including atomic orbital (GIAO) H-1 and C-13 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. (C) 2010 Elsevier B.V. All rights reserved.