Abstract
The MINDO/3 method was used to calculate the equilibrium three-dimensional structure of the simplest representatives of the series of tetraoxides (TO) — H2O4 and CH3O4H. In the harmonic approximation their force field, and the frequencies and forms of the normal vibrations were calculated. Satisfactory agreement between the theoretically calculated and experimentally measured frequencies was obtained for a peroxide condensate. It was shown that the recombination of tertiary peroxide radicals proceeds through a transoid configuration of the TO, while recombination of primary and secondary peroxide radicals is associated with the formation of a cisoid configuration.
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Translated from Teoreticheskaya i ksperimental'naya Khimiya, Vol. 22, No. 3, pp. 363–366, May–June, 1986.
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Dmitruk, A.F., Lobanov, V.V. & Kholoimova, L.I. Role of the conformations of tetraoxides in the mechanism of the recombination of peroxide radicals. Theor Exp Chem 22, 349–352 (1986). https://doi.org/10.1007/BF00521165
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DOI: https://doi.org/10.1007/BF00521165