H和CH_3NO_2分子中C,N,O原子作用反应机理的研究  

Mechanism of the Reactions C,N,O Atom in CH_3NO_2 with H Radical

作　　者：冀永强[1] 孙秀良[1] 郭玉华[1] 

机构地区：[1]宁夏大学化学化工学院,宁夏银川750021

出　　处：《宁夏大学学报（自然科学版）》2006年第1期43-47,共5页Journal of Ningxia University(Natural Science Edition)

基　　金：宁夏自然科学基金资助项目(2003E0001);宁夏大学科研基金资助项目

摘　　要：采用DFT(B3LYP)方法,在6-311G**,6-311++G**,cc-pvtz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.Using DFT（B3LYP） method, the reaction mechanisms of C, N, O atom in CH3 NO2 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.

关 键 词：CH3NO2 H自由基 反应机理 从头算DFT(B3LYP)法 

分 类 号：O643.12[理学—物理化学] O433.4[理学—化学]