| OCH＝CHR（R＝H，BH_2，CN，F，OH，NH_2）自由基结构和稳定性的ab initio研究 |
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| 引用本文： | 吴念慈,费金华,蔡国强,俞庆森. OCH＝CHR（R＝H，BH_2，CN，F，OH，NH_2）自由基结构和稳定性的ab initio研究[J]. 高等学校化学学报, 1996, 0(2) |
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| 作者姓名： | 吴念慈 费金华 蔡国强 俞庆森 |
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| 作者单位： | 杭州大学化学系，浙江大学化学系 |
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| 摘 要： | 用ＵＨＦ／４－３１Ｇ基组，全构型优化ＯＣＨＣＨＲ（Ｒ＝Ｎ，ＢＨ_２，ＣＮ，Ｆ，ＯＨ，ＮＨ_２）６个氧自由基的构型并研究其稳定化能△Ｅ。以ＯＣＨＨ_２自由基为参考标准，它们的△Ｅ分别为０．００、－７５．９７、１．１１、０．７６、２２．０６和４０．６５ｋＪ／ｍｏｌ，说明供电子基团ＯＨ和ＮＨ_２对氧自由基起稳定化作用，ＢＨ_２对氧自由基起去稳定化作用，而ＣＮ和Ｆ对氧自由基的稳定性影响不大。
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| 关 键 词： | 氧自由基，abinitio计算，稳定化能 |
Ab Initio Study on the Structures and Stability of OCH=CHR(R=H,BH_2,CN,F,OH,NH_2)Radical |
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| WU Nian-Ci,FEI Jin-Hua. Ab Initio Study on the Structures and Stability of OCH=CHR(R=H,BH_2,CN,F,OH,NH_2)Radical[J]. Chemical Research In Chinese Universities, 1996, 0(2) |
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| Authors: | WU Nian-Ci FEI Jin-Hua |
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| Abstract: | The structures and stabilities of six oxygen-centered radicals OCHCHR(R=H,BH_2,CN,F,OH,NH_2) have been studied by using ab intio method at UHF/4-31G level,full optimized.The energies of stabilization of six radicals OCH=CHR(R=H,BH_2,CN,F,OH,NH_2) are 0.00,-75.97,1.11,0.76,22.06,40.65 kJ/mol,respectively.which indicated that the substituents OH and NH_2 play a role of stabilization on the oxygencentered radical and BH_2 play a role of de-stabilization. |
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| Keywords: | Oxygen radical Ab initio calculation Stabilization energy |
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