Abstract
The optimal geometry and energy parameters for five electronic states of the {1O2 (1Δg) + C2H4} system that characterize the elementary reactions of two-step 1,2-addition giving the dioxetane molecule were calculated using various quantum chemical methods (RHF, B3LYP, MPn, n = 2–4, QCISD, and CCSD) and basis sets (from 6-31+G(d,p) to 6-311+G(3df,2p) and pVTZ). The first step of the reaction was found to pass through the ethylene perepoxide intermediate. Considering experimental and published calculated data, the dependence of the results on the calculation procedure was exampled. The higher-level methods (QCISD, CCSD, CASSCF) and the standard methods (DFT, MPn) were found to reliably lead to virtually the same description of the energetics of this two-step reaction corresponding to experimental estimates.
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Original Russian Text © S.P. Dolin, N.N. Breslavskaya, A.A. Markov, T.Yu. Mikhailova, N.I. Moiseeva, A.E. Gekhman, 2015, published in Zhurnal Neorganicheskoi Khimii, 2015, Vol. 60, No. 12, pp. 1635–1640.
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Dolin, S.P., Breslavskaya, N.N., Markov, A.A. et al. Mechanism and energetics of 1,2-addition of dioxygen 1O2(1Δg) to ethylene. Russ. J. Inorg. Chem. 60, 1495–1500 (2015). https://doi.org/10.1134/S0036023615120104
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DOI: https://doi.org/10.1134/S0036023615120104