Experimental and theoretical study of trans-3,6-diphenyl 1,2,4,5-tetroxane molecule
✍ Scribed by N.L. Jorge; M.E. Gómez Vara; E.A. Castro; J.C. Autino; L.F.R. Cafferata
- Book ID
- 114143162
- Publisher
- Elsevier Science
- Year
- 1999
- Tongue
- English
- Weight
- 123 KB
- Volume
- 459
- Category
- Article
- ISSN
- 0166-1280
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The diperoxide 3,6-diphenyl-1,2,4,5-tetroxane was synthesized and its infrared and Raman spectra were measured. The structural stability and the vibrational spectra of 1,2,4,5-tetroxane and 3,6-diphenyl-1,2,4,5-tetroxane were investigated by the DFT-B3LYP and the ab initio MP2 calculations with the
Spectroscopic and theoretical studies of 3,3,6,6-tetramethyl-1,2,4,5-tetroxane are presented. Molecular dynamics calculations were performed to scan the conformational space of the molecule. Density functional calculations were carried out on the stable conformers to obtain a better description of m