| CF3O2与NO自由基反应体系的理论研究 |
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| 引用本文： | 程学礼,刘涛.CF3O2与NO自由基反应体系的理论研究[J].泰山学院学报,2009,31(6):74-76. |
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| 作者姓名： | 程学礼 刘涛 |
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| 作者单位： | 泰山学院化学与环境科学系,山东,泰安,270121 |
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| 摘 要： | 本文用B3LYP方法在6-311＋＋G^＊＊基组水平上研究了CH2C lO＋NO自由基反应体系的一个反应通道：CF3O2＋NO→IM1→TS1→IM2→TS2→CF2O＋CO2F.研究表明,CF2O＋CO2F为此自由基反应的产物之一.
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| 关 键 词： | CH2ClO B3LYP 振动频率分析 |
Theoretical Investigation on The Free-Radical Reaction System of CF3O2+NO |
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| CHENG Xue-Li,LIU Tao.Theoretical Investigation on The Free-Radical Reaction System of CF3O2+NO[J].Journal of Taishan University,2009,31(6):74-76. |
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| Authors: | CHENG Xue-Li LIU Tao |
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| Institution: | ( Department of Chemistry and Environmental Science, Taishan University, Tai＇an,271021, China) |
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| Abstract: | A reaction pathway of the CH2ClO＋ NO free-radical reaction system,CF3O2＋ NO → IM1 → TS1 → IM2 → TS2 → CF2O ＋ CO2F,was fully investigated with the B3LYP method at 6-311＋＋G^＊＊ level.The studies show that CF2O ＋ CO2F are also the main products of this reaction system. |
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| Keywords: | CH2ClO B3LYP |
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