高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

NCO自由基与O和N反应的理论研究

赵晓雷, 姬越蒙, 刘靖尧, 李泽生   

  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:2007-02-13 修回日期:1900-01-01 出版日期:2008-04-10 发布日期:2008-04-10
  • 通讯作者: 李泽生

Theoretical Study of the Reaction of NCO Radical with O, N atoms

ZHAO Xiao-Lei, JI Yue-Meng, LIU Jing-Yao, LI Ze-Sheng*   

  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China
  • Received:2007-02-13 Revised:1900-01-01 Online:2008-04-10 Published:2008-04-10
  • Contact: LI Ze-Sheng

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被引次数

5

摘要： 采用密度泛函和量子化学从头算方法, 对NCO自由基和O, N原子反应的势能面进行了理论研究, 讨论了主要的反应通道. 这两种自由基反应的机理比较类似, 初始都有两种进攻方式. NCO与O的主反应通道是O原子从N端无势垒加合, 经过一低垒过渡态, 得到稳定产物P1(CO+NO), 而对NCO与N反应得到了一完整反应通道和无垒加合产物.

关键词: NCO, 势能面, 反应机理, 自由基

Abstract: The potential energy surface of radical-radical reactions between NCO and O, N were investigated theoretically with the density function theory and ab inito method at CCSD(T)/6-311G(d)//B3LYP/6-311G(d) level. The main reaction paths were discussed. The mechanisms of the two reactions are similar, and both have two initial association ways. For the reaction NCO+O, the reaction path through which O atom was initially associated with N atom of NCO and then the adduct passed a low barrier to yield product P1(CO+NO) is the most favorable path. For the reaction NCO+N, one reaction path was found and the initial intermediate complex was obtained by a barrierless process for N—N association.

Key words: NCO, Potential energy surface, Reaction mechanism, Radical

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