单态卡宾(CH2)与臭氧O_3反应的热力学和动力学研究

Thermodynamic and kinetic study on the reaction of singlet carbene with ozone

在量化计算的基础上，运用统计热力学和Wigner校正的Eyring过渡态理论研究了98．15～2298．15K温度范围内单态卡宾（CH2）与臭氧（O3）反应的热力学和动力学性质，给出了有关的计算数据。表明单态卡宾与臭氧反应在低温下具有热力学优势，高温下具有动力学优势．对于单态卡宾与臭氧的两条反应通道，通道2不仅具有很强的自发性。而且在动力学上更易进行。

Based on the quantum chemical study of the reaction of CH2 with O3, the statistical thermodynamics and Eyring transition state theory with Wigner correction are used to calculate the thermodynamic and kinetic properties of this reaction at the temperature range of 98. 15K～2 298. 15K. The calculation results show that the reaction is thermodynamically dominant at low temperature and kinetically favored at higher temperature. The comparison of two channels of the reaction of singlet carbene with ozone indicates that channel 2 is not only strongly spontaneous but also easy to take place kinetically.