| H和CH3NO2分子中C,N,O原子作用反应机理的研究 |
| |
| 引用本文： | 冀永强,孙秀良,郭玉华.H和CH3NO2分子中C,N,O原子作用反应机理的研究[J].宁夏大学学报(自然科学版),2006,27(1):43-47. |
| |
| 作者姓名： | 冀永强 孙秀良 郭玉华 |
| |
| 作者单位： | 宁夏大学,化学化工学院,宁夏,银川,750021 |
| |
| 基金项目： | 宁夏自然科学基金;宁夏大学校科研和教改项目 |
| |
| 摘 要： | 采用DFT（B3LYP）方法。在6—311G^＊＊，6—311＋＋G^＊＊，ccpvtz基组水平上。优化了H自由基分别进攻CH3NO2上的C，N，O原子反应的各驻点的几何结构，研究了反应体系中各反应沿极小能量途径反应分子几何构型的变化，根据计算得出的各反应的位垒和反应热力学参数指出了反应位垒对反应的影响．
|
| 关 键 词： | H自由基 反应机理 从头算DFT(B3LYP)法 |
| 文章编号： | 0253-2328（2006）01-000043-05 |
| 收稿时间： | 2005-11-30 |
| 修稿时间： | 2005年11月30 |
Mechanism of the Reactions C, N, O Atom in CH3NO2 with H Radical |
| |
| Ji Yongqiang,Sun Xiuliang,Guo Yuhua.Mechanism of the Reactions C, N, O Atom in CH3NO2 with H Radical[J].Journal of Ningxia University(Natural Science Edition),2006,27(1):43-47. |
| |
| Authors: | Ji Yongqiang Sun Xiuliang Guo Yuhua |
| |
| Institution: | School of Chemistry and Chemical Engineering, Ningxia University, Yinehuan 750021, China |
| |
| Abstract: | Using DFT(B3LYP) method,the reaction mechanisms of C,N,O atom in CH_3NO_2 with H radical were studied systematically.The geometries of the reactants,the transition states,the intermediates and the products were completely optimized at the basis set level of 6-311G~(**),6-311++G~(**) and cc-pvtz.The geometrid change of reacting molecules along the MEP were discussed.Base on the reaction barriers data,the reactive possibility of every reaction process were construed. |
| |
| Keywords: | CH3NO2 |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
|
