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| 烯丙基自由基(·C3H5)与氧气(O2)反应机理的理论计算 | |
| 引用本文： | 孔治国,任爱民,封继康,甘霖锋,孙家锺. 烯丙基自由基(·C3H5)与氧气(O2)反应机理的理论计算[J]. 高等学校化学学报, 2006, 27(10): 1932-1936 |
| 作者姓名： | 孔治国 任爱民 封继康 甘霖锋 孙家锺 |
| 作者单位： | 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. 吉林大学理论化学研究所,理论化学计算国家重点实验室,长春,130021;吉林大学化学学院,长春,130012 |
| 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 |
| 文章编号： | 0251-0790（2006）10-1932-05 |
| 收稿时间： | 2005-11-19 |
| 修稿时间： | 2005-11-19 |
Theoretical Calculation of Reaction Mechanisms for ·C3H5+O2 |
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| KONG Zhi-Guo,REN Ai-Min,FENG Ji-Kang,GAN Lin-Feng,SUN Chia-Chung. Theoretical Calculation of Reaction Mechanisms for ·C3H5+O2[J]. Chemical Research In Chinese Universities, 2006, 27(10): 1932-1936 | |
| Authors: | KONG Zhi-Guo REN Ai-Min FENG Ji-Kang GAN Lin-Feng SUN Chia-Chung |
| Affiliation: | 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 |
| 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. |
| Keywords: | Allyl Oxygen Transition state(TS) |
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