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The CS2OH–O2 intermediate which was supposed to play a crucial role in the OH-initiated oxidation of CS2 by O2 has been studied at the MP2 and B3LYP levels of theory. The binding energy of CS2OH–O2 with respect to separated CS2OH and O2 was calculated to be about 14kcal/mol. The CS2OH–O2 complex has a planar structure with O2 binding aside the central C–S bond in CS2OH. In agreement with previous...
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