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

烯丙基自由基(·C3H5)与氧气(O2)反应机理的理论计算

孔治国1, 任爱民1, 封继康1,2, 甘霖锋1, 孙家锺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 130021;
    2. 吉林大学化学学院, 长春 130012
  • 收稿日期:2005-11-19 修回日期:1900-01-01 出版日期:2006-10-10 发布日期:2006-10-10
  • 通讯作者: 封继康

Theoretical Calculation of Reaction Mechanisms for ·C3H5+O2

KONG Zhi-Guo1, REN Ai-Min1, FENG Ji-Kang1,2, GAN Lin-Feng1, SUN Chia-Chung1   

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130021;
    2. College of Chemistry, Jilin University, Changchun 130012, China
  • Received:2005-11-19 Revised:1900-01-01 Online:2006-10-10 Published:2006-10-10
  • Contact: FENG Ji-Kang

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摘要： 用量子化学计算方法对CH3CH=·CH与O2气的反应机理进行了理论研究, 在B3LYP/6-311G(d,p) 水平下优化稳定分子结构和寻找过渡态, 并在此构型的基础上, 采用CCSD(T)/6-311G(d,p)方法得到各驻点的高级单点能量. 找到主要路径R(CH3CH=·CH+O2)→m1(trans-CH3CH=CHOO)→m2(形成COO三元环)→m3(C—C键断裂,同时生成CH3CH—O—CHO)→P2(C—O键断裂生成CH3CHO+CHO); 并与C2H3等共轭体系进行了对比.

关键词: 烯丙基, 氧气, 过渡态

Abstract: The theoretical calculation on the mechanisms for C3H5+O2 reaction was carried out based on the quantum chemical calculating methods. The calculation was undertaken at B3LYP level with the 6-311G(d,p) basis set and the geometries and transition states were ascertained. The most favorable reaction pathway leading to the major CHO+CH3CHO products is as follows: R(CH3CH=·CH+O2)→m1(trans-CH3CH=CHOO)→m2(form COO three-membered ring)→m3(C—C bond ruptures, at the same time, forms CH3CH—O—CHO)→P2(C—O bond ruptures and form CH3CHO+CHO). This system was also compared with some others such as the system of C2H3.

Key words: Allyl, Oxygen, Transition state(TS)

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