A vibrational study of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane: The spectra of the deuterated substance and the scaled quantum mechanics force field

@article{Coronel2012AVS,
  title={A vibrational study of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane: The spectra of the deuterated substance and the scaled quantum mechanics force field},
  author={A. Coronel and M. Ag{\"u}era and A. Torres and L. Fern{\'a}ndez and E. Varetti},
  journal={Vibrational Spectroscopy},
  year={2012},
  volume={58},
  pages={67-73}
}
Abstract The vibrational properties of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane (diacetone diperoxide) were calculated theoretically using DFT procedures. The obtained results and the experimental infrared and Raman data were used to define a Scaled Quantum Mechanics force field for the molecule. The spectra of the totally deuterated substance were also obtained in order to complement the existing data and to confirm the assignment of bands. The force constant and geometrical parameters associated… Expand
An experimental and theoretical vibrational study of 3,3,6,6-tetramethyl-1,2,4,5-tetrathiane
Abstract 3,3,6,6-tetrametyl-1,2,4,5-tetrathiane, [(CH 3 ) 2 CS 2 ] 2 , was prepared and the corresponding infrared and Raman spectra were measured. The observed bands were assigned to the differentExpand
Gas-Phase Infrared and NMR Investigation of the Conformers of Diacetone Diperoxide (DADP).
Gas-phase infrared measurements of diacetone diperoxide (DADP) indicate a chair conformation with less than 5% of the predicted twist conformer. Vibrational frequencies are very similar to thoseExpand
Verification of the vibrational theoretical assignment of the DADP using isotopic labelling
This work deals with the comparison of the theoretical assignment of the DADP vibrational spectrum with the experimental displacements by isotopic labeling. For this, the DADP-C4 and DADP-C2Expand

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