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本文由从头算Hartree-Fock(STO-3G)MO法来探讨叔丁基过氧化氢(BHP)与N,N-二甲苯胺(DMA)的反应机理。该反应是由如下三种反应组成的。(1)DMA的N攻击BHP的O~1而形成N-氧化物(方式1);(2)生成氢键复合物(方式2);(3)由DMA的N攻击BHP的O~2而生成自由基(方式3)。上列三种的微挠能量经计算结果分别为0.2276、0.1687、0.2056 eV。因此,我们可得此三种反应机理的结论。
In this paper, ab initio Hartree-Fock (STO-3G) MO method was used to investigate the reaction mechanism of tert-butyl hydroperoxide (BHP) and N, N-dimethylaniline (DMA) The reaction consists of the following three reactions. (1) DMA of N attack BHP O ~ 1 to form N-oxide (Scheme 1); (2) generate hydrogen bond complex (Scheme 2); Generate free radicals (way 3). The above three kinds of micro-scratch energy calculated results were 0.2276,0.1687,0.2056 eV. Therefore, we can conclude the three reaction mechanisms.