| 乙烯酮自由基(HCCO·)与氧气(O2)反应势能面的理论研究 |
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| 引用本文： | 魏志钢,黄旭日,孙延波,孙家锺.乙烯酮自由基(HCCO·)与氧气(O2)反应势能面的理论研究[J].高等学校化学学报,2004,25(8):1504-1506. |
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| 作者姓名： | 魏志钢 黄旭日 孙延波 孙家锺 |
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| 作者单位： | 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春130023 |
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| 基金项目： | 教育部骨干教师基金;吉林省杰出青年基金资助 |
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| 摘 要： | 在G2(B3LYP/MP2/CC)水平上对反应HCCO+O2进行了计算,得到了反应势能面,提出了3种可能的反应机理:(1)四元环反应机理得到产物P1(HCO+CO2);(2)三元环反应机理得到产物P2(CO+HCO2);(3)O—O键断裂反应机理得到产物P3(O+OCC(O)H)和P4(O+CO+HCO).由反应势能面推测产物P1(HCO+CO2)为主要产物,产物P2(CO+HCO2),P3(O+OCC(O)H)和P4(O+CO+HCO)为次要产物.
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| 关 键 词： | 乙烯酮自由基 氧气 反应势能面 |
| 收稿时间： | 2003-08-18 |
Theoretical Study on the Potential Energy Surface of the Reaction of Ketenyl Radical(HCCO·) with Oxygen(O2) |
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| WEI Zhi-Gang,HUANG Xu-Ri,SUN Yan-Bo,SUN Chia-Chung.Theoretical Study on the Potential Energy Surface of the Reaction of Ketenyl Radical(HCCO·) with Oxygen(O2)[J].Chemical Research In Chinese Universities,2004,25(8):1504-1506. |
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| Authors: | WEI Zhi-Gang HUANG Xu-Ri SUN Yan-Bo SUN Chia-Chung |
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| Institution: | State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China |
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| Abstract: | The doublet potential energy surface for the reaction of HCCO radical with molecular O2 is worked out by the ab initio MO calculations at the G2(B3LYP/MP2/CC) level of theory. Three kinds of possible reaction mechanisms are proposed for the reaction. The first one is the four membered ring reaction mechanism to give products P1 (HCO+CO2); the second is the three membered ring reaction mechanism to give products P2 (CO+HCO2); the third is the O—O bond broken mechanism to give products P3O+OCC(O)H] and products P4(O+CO+HCO). Products P1 (HCO+CO2) are the major products on the potential energy surface,and products P2 (CO+HCO2),P3 O+OCC(O)H] and P4 (O+CO+HCO) are the minor ones. |
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| Keywords: | Ketenyl radical Oxygen Potential energy surface |
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