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

  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},
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
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