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本文用ab initio法研究了三取代甲基自由基2-羟基-3-丁烯腈自由基的结构及其推拉效应。结果表明该自由基最优结构中羟基氢与氰基呈顺式构型,自由基的△E_(cd)为-16.43 kJ/mol,具较大的推拉效应值。
In this paper, the ab initio method was used to study the structure and the push-pull effect of the tri-substituted methyl radical 2-hydroxy-3-butenenitrile free radical. The results show that the optimal structure of the free radical hydroxyl and hydrogen cyano cis form, the free radical △ E cd is -16.43 kJ / mol, with a larger push-pull effect.