高等学校化学学报

高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (8): 1504.

• 研究论文 • 上一篇    下一篇

乙烯酮自由基(HCCO·)与氧气(O2)反应势能面的理论研究

魏志钢, 黄旭日, 孙延波, 孙家锺   

  1. 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
  • 收稿日期:2003-08-18 出版日期:2004-08-24 发布日期:2004-08-24
  • 基金资助:

    教育部骨干教师基金;吉林省杰出青年基金资助

Theoretical Study on the Potential Energy Surface of the Reaction of Ketenyl Radical(HCCO·) with Oxygen(O2)

WEI Zhi-Gang, HUANG Xu-Ri, SUN Yan-Bo, SUN Chia-Chung   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2003-08-18 Online:2004-08-24 Published:2004-08-24

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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.

关键词: 乙烯酮自由基, 氧气, 反应势能面

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 P3[O+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.

Key words: Ketenyl radical, Oxygen, Potential energy surface

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