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.
出处
《宁夏大学学报（自然科学版）》
CAS
北大核心
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
