| 取代基对氮和氧自由基稳定性影响的理论研究 |
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| 引用本文： | 俞庆森,蔡国强.取代基对氮和氧自由基稳定性影响的理论研究[J].物理化学学报,1995,11(6):516-520. |
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| 作者姓名： | 俞庆森 蔡国强 |
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| 作者单位： | Department of Chemistry,Zhejiang University,Hangzhou 310027 |
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| 摘 要： | 用MNDO方法，全构型优化，研究了15个氮自由基4-RC6H4NH，和15个氧自由基4-RC6H4O（R＝－H；－OCH3，－Cl，－F，－CN，－COCH3，－NO2，－CH3，－CF3，－SCH3，－C6H5，－Nh2，－BH2，－PH2，－SiH3）的稳定化能．结果表明：－NH2，－CH3，－OCH3，－F基团对自由基起稳定化作用，－CF3，－NO2；－CN，－COCH3，－BH2基团对自由基起去稳定化作用．苯基对氧自由基有较大的稳定化作用，而对氮自由基的稳定性影响较小．－SCH3，－PH2，－SiH3，－Cl基团表现弱的去稳定化作用．计算和实验结果基本相符．
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| 关 键 词： | 自由基 MNDO计算 稳定化能 |
| 收稿时间： | 1994-06-22 |
| 修稿时间： | 1994-10-18 |
A Quantum Chemistry of the Effect of the Substituents on the Stabilization of Nitrogen-centered and Oxygen-centered Radical |
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| Yu Qingsen,Cai Guoqiang.A Quantum Chemistry of the Effect of the Substituents on the Stabilization of Nitrogen-centered and Oxygen-centered Radical[J].Acta Physico-Chimica Sinica,1995,11(6):516-520. |
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| Authors: | Yu Qingsen Cai Guoqiang |
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| Institution: | Department of Chemistry,Zhejiang University,Hangzhou 310027 |
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| Abstract: | The stabilization of fifteen nitrogen-centered radicals 4-RC6H4NH and fifteen oxygen-centered radicals 4-RC6H4O (R=-H, -OCH3, -Cl, -F, -CN, -COCH3, -NO2,-CH3, -CF3, -CH3S, -C6H5, -NH2, -BH2, -PH2, -SiH3) have been studied with MNDO method. The substituents of -NH2 , -CH3, -OCH3, -F play a role of stabilization on radical, -CF3, -NO2, -CN, -COCH3, -BH2 play a role of de-stabilization and -SCH3, -PH2,-SiH3, -Cl play a role of weak de-stabilization.Benzyl only play a role of stabilization on oxygen-centered radicals. |
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| Keywords: | Radicals MNDO calculation The energy of stabilization |
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