高等学校化学学报 ›› 2005, Vol. 26 ›› Issue (6): 1133.

• 研究论文 • 上一篇    下一篇

乙烯酮自由基(HCCO·)与二氧化氮(NO2)反应势能面的理论研究

于健康1, 魏志钢1,2, 黄旭日1, 李卓1, 李前树2, 孙家锺1   

  1. 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;
    2. 北京理工大学理学院化学系, 北京100081
  • 收稿日期:2004-11-03 出版日期:2005-06-10 发布日期:2005-06-10
  • 通讯作者: 黄旭日(1962年出生),男,博士,教授,博士生导师,主要从事多体理论研究.E-mail:llhx@jlu.edu.cn E-mail:llhx@jlu.edu.cn
  • 基金资助:

    国家自然科学基金(批准号:20333050,20303007);教育部骨干教师基金和吉林省杰出青年基金资助.

A Theoretical Study on Potential Energy Surface of Reaction Between Ketenyl Radical(HCCO·) and Nitrogen Dioxide(NO2)

YU Jian-Kang1, WEI Zhi-Gang1,2, HUANG Xu-Ri1, LI Zhou1, LI Qian-Shu2, SUN Chia-Chong1   

  1. 1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. Department of Chemistry, College of Science, Beijing Institute of Technology, Beijing 100081, China
  • Received:2004-11-03 Online:2005-06-10 Published:2005-06-10

摘要: 在CCSD(T)/6-311G(d,p)//MP2/6-311G(d,p)+ZPE水平上对反应HCCO+NO2进行了计算,建立了反应势能面.此反应由反应物通过三步反应到达产物.首先,NO2的O原子进攻HCCO自由基中与H相邻的C原子,形成异构体1[ONOC(H)CO]或2[H(CONOC)O].然后,异构体1和2通过NO键的断裂形成产物NO和OC(H)CO.最后,产物中的OC(H)CO可以通过CC键的断裂进一步分解为HCO和CO.由HCCO+NO2反应得到产物NO+HCO+CO.

关键词: 乙烯酮自由基(HCCO·, ), 二氧化氮(NO2), 反应势能面

Abstract: The singlet potential energy surface for the reaction of HCCO radical with molecule NO2 is worked out at the CCSD(T)/6-311G(d,p)//MP2/ 6-311G(d,p)+ZPE level of the theory. The possible reaction mechanism includes three reaction steps: (1) the O atom of the molecule NO2 attacks the C atom of the radical HCCO to form the adduct isomers 1 or 2; (2) the isomers 1 and 2 decompose into the products NO and OC(H)CO via the NO bond break; (3) the product OC(H)CO changes to the products HCO and CO via the CC bond break. Thus, the reaction HCCO+NO2 may produce the products NO, HCO and CO.

Key words: Ketenyl radical, Nitrogen dioxide, Reaction potential energy surface

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