| 亚乙烯基自由基与氧分子反应机理的计算 |
| |
| 引用本文： | 刘翔宇,汪伟,董铁山,胡莹莹,冀永强.亚乙烯基自由基与氧分子反应机理的计算[J].宁夏大学学报(自然科学版),2010,31(4):372-376. |
| |
| 作者姓名： | 刘翔宇 汪伟 董铁山 胡莹莹 冀永强 |
| |
| 作者单位： | 1. 宁夏大学化学化工学院,宁夏银川,750021
2. 宁夏大学化学化工学院,宁夏银川,750021;中平能化集团神马实业股份有限公司,河南平顶山467000 |
| |
| 基金项目： | 宁夏大学科学研究基金资助项目(NDZR10-23) |
| |
| 摘 要： | 应用量子化学密度泛函理论（DFT）对亚乙烯基自由基（.C2H2）和3O2的反应历程进行计算,在B3LYP/6-311＋＋G（d,p）基组水平下优化了过渡态,中间体和产物的几何构型,并对其振动频率和零点振动能（EZPV）进行计算.结果表明,该反应是一个复杂反应,反应物3O2进攻.C2H2的边端C形成了加合产物H2CCOO（INT1）,由H2CCOO经过不同的反应通道得到了不同的产物P1（CH2＋CO2）,P2（CH2CO＋O）,P3（CH2O＋CO）,P4（HCO＋HCO）,P5（H＋CO＋HCO）,与实验所得的反应产物一致.H2CCOO（INT1）通过异构化生成的H2CC（O）O（INT2）,以及进一步生成的H2C（O）CO（INT4）是反应能够进行并生成P3,P4,P5的关键.P1为主要产物,而生成产物P3,P4,P5的多条通道中也存在主要反应通道.
|
| 关 键 词： | 密度泛函理论 反应机理 亚乙烯基自由基 反应位垒 |
Theoretical Study on Thereaction of Vinylidene Radical with Oxygen |
| |
| Liu Xiangyu,Wang Wei,Dong Tieshan,Hu Yingying,Ji Yongqiang.Theoretical Study on Thereaction of Vinylidene Radical with Oxygen[J].Journal of Ningxia University(Natural Science Edition),2010,31(4):372-376. |
| |
| Authors: | Liu Xiangyu Wang Wei Dong Tieshan Hu Yingying Ji Yongqiang |
| |
| Institution: | Liu Xiangyu1,Wang Wei1,Dong Tieshan1,Hu Yingying1.2,JiYongqiang1(1.School of Chemistry and Chemical Engineering,Ningxia University,Yinchuan 750021,China,2.Shenma Industrial Co.,Ltd.of Zhongping Energy Chemical Group,Pingdingshan 467000,China) |
| |
| Abstract: | The reaction of vinylidene radical with oxygen was studied systematically by using the density function theory(DFT).The geometries of stationary points were optimized at B3LYP/6-311++G(d,p) level,the vibration frequencies and zero point vibration energies(ZPVE) have been calculated.The results suggest that the reaction is a complex system,O-atom of oxygen attacks the side C-atom of vinylidene to form the isomer H2CCOO,the isomer undergoes different channels and form five produces which consistent with the e... |
| |
| Keywords: | DFT reaction mechanism vinylidene radical reaction barrier |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
|
