密度泛函理论研究反应CH_3+HClCH_4+Cl(Ⅰ)频率分析与反应机理

Frequency Analysis and Mechanism of Reaction CH_3+HClCH_4+Cl(I) with Density Function Theory

通过密度泛函理论(DFT)在6-311G*基组水平上对CH3+HCl CH4+Cl反应进行研究,获得反应中间体,过渡态的最优化构型、能量及振动频率.对前驱化合物、过渡态、后继化合物的频率分析得出了其反应机理.HCl分子中的H进攻C原子,经前驱化合物形成过渡态,电子转移在前驱化合物中发生.

Density function theory at the 6-311G ＊ basis set level is applied to the alkyl radical reaction to get data such as geometric parameters, energy and vibrational frequency. And the reaction mechanism is derived from analysis of the vibration frequency of the precursor complex, transition state, successor complex and the isolated state. It shows that the atom H in molecule HCl attacks the atom C, forms a transition state via the precursor complex and the electron transfer happens in the precursor complex.