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

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 with the peroxo group are compared with the corresponding values of open peroxides.