Geometry optimizations of the dioxetane,perepoxide and 1,4-diradicals for the ethylene plus molecular oxygen system: mechanism of photooxygenation of olefins |
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Authors: | Kizashi Yamaguchi Satoshi Yabushita Takayuki Fueno |
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Affiliation: | Department of Chemistry, Faculty of Engineering Science, Osaka University, Toyonaka, Osaka 560, Japan |
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Abstract: | Geometry optimization of perepoxide, 1,4-diradicals and dioxetane for the ethylene plus molecular oxygen system is performed using the energy gradients of the HF 4-31G and STO-3G solutions. Perepoxide is less stable than the singlet (σπ) diradical by ≈24 k cal/mole at the 4-31G level, incompatible with the GVB CI plus thermochemical estimations. The rotational barrier of the terminal methylene group around the C-C bond is small. |
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