Abstract
The reaction between olefins and nitro compounds in the T1 state in the gas phase has been simulated using the uB3LYP/6-311g ++(d,p) method. The reaction mechanism has been studied and the activation energies for the interaction between nitromethane and ethene, propene, butene-1, butene-2, and isobutene have been determined. It has been found that the interaction between olefins and nitromethane in the triplet state (T1) occurs in three stages. In the first reaction, nitromethane is excited to the S1 state followed by the intersystem crossing to the T1 state; in the second one, nitromethane in the T1 state interacts with the olefin to form an intermediate biradical; in the third, the product of the second reaction decomposes to form nitrosomethane and olefin oxide.
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