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, cilt.985, sa.1, ss.120-127, 2011 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 985 Konu: 1
  • Basım Tarihi: 2011
  • Doi Numarası: 10.1016/j.molstruc.2010.10.031
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Sayfa Sayıları: ss.120-127

Özet

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.