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...

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Bibliographic Details
Published inVibrational spectroscopy Vol. 58; pp. 67 - 73
Main Authors Coronel, A.C., Agüera, M.B., Torres, A.C., Fernández, L.E., Varetti, E.L.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 2012
Subjects
Band spectra
Bands
Deuteration
DFT calculation
Force constants
Infrared
Mathematical analysis
Peroxides
Quantum mechanics
Spectra
Structure
Tetramethyl tetroxane
Tetramethyl tetroxane
Force constants
DFT calculation
Structure
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Summary: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.
Bibliography:ObjectType-Article-2
SourceType-Scholarly Journals-1
ObjectType-Feature-1
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ISSN:0924-2031
1873-3697
DOI:10.1016/j.vibspec.2011.10.004