| 2—羟基—3—丁烯腈自由基构型及推拉效应的ab initio研究 |
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| 引用本文： | 蔡国强,李卫星.2—羟基—3—丁烯腈自由基构型及推拉效应的ab initio研究[J].计算机与应用化学,1993,10(2):98-102. |
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| 作者姓名： | 蔡国强 李卫星 |
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| 作者单位： | 浙江大学化学系，浙江工学院化工系，杭州大学化学系 杭州 310027，杭州 310014，杭州 310028 |
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| 摘 要： | 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。
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| 关 键 词： | 推拉效应 羟基 丁烯腈自由基 |
AB INITIO STUDY ON THE FREE RADICAL OF 2-HYDROXYBUTENENITRILE AND ITS CAPTODATIVE EFFECT |
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| Cai Guoqiang.AB INITIO STUDY ON THE FREE RADICAL OF 2-HYDROXYBUTENENITRILE AND ITS CAPTODATIVE EFFECT[J].Computers and Applied Chemistry,1993,10(2):98-102. |
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| Authors: | Cai Guoqiang |
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| Abstract: | This paper presents the calculation of structures of 2-hydroxybutenenitrile and its free radical by ab initio method on STO-3G and 4-31G levels. It is found that this free radical is of a moderate amount of captodative effect, A E_(cd) being-16.43 kJ/mol, which is consistent with experimental result. |
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| Keywords: | Captodative effect 2-Hydroxybutenenitrile free radical ab initio calculation |
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