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In this paper, we studied in detail the mechanism of 1,2-cycloadditions of the first excited singletoxygen (O_2(~1Δ_g)) to aminoethylene and ethylene by semi-empirical and ab initio calculations ofquantum chemistry. Firstly, the transition states of every elementary process for the above two reac-tion systems were optimized by MINDO/3 attached by Powell method. The results calculated are dif-ferent from those obtained by others. Then we calculated the total reaction paths of the above tworeaction systems using Fukui’s IRC theory. The results calculated not only affirm the reliability ofthese transition states calculated by us, but also prove that the reactions of electron-rich olefins withO_2(~1Δ_g) proceed indeed via a zwitterion intermediate. According to these, we explain reasonablythe electronic effects of the substituents.
First, the transition states of every. This paper, we studied in detail the mechanism of 1,2-cycloadditions of the first excited singletoxygen (O_2 (~ 1Δ_g)) to aminoethylene and ethylene by semi-empirical and ab initio calculations of quantum chemistry. elementary process for the above two reac tion systems were optimized by MINDO / 3 attached by Powell method. The results calculated are dif-ferent from those obtained by others. Then we calculated the total reaction paths of the above tworeaction systems using Fukui’s IRC theory . The results calculated not only affirm the reliability of the transition states calculated by us, but also prove that the reactions of electron-rich olefins with O2 (~ 1Δ_g) proceed Indeed via a zwitterion intermediate. According to these, we explain reasonably the electronic effects of the .