摘要
用统计热力学方法和过渡态理论计算了ＣＦ３Ｃ（Ｏ）Ｆ解离反应的热力学和动力学函数及其随温度的变化．结果表明，低温下ＣＦ３Ｃ（Ｏ）Ｆ不会由解离反应而消耗；高温下自发并有一定的解离速率．另外，计算了重要反应物种的定容摩尔热容并做了多元线性拟合．
The thermodynamic functions and kinetic parameters of the dissociation and isomerization reactions of CF3C(O)F had been calculated in the temperature range of 300K～1500K with statistical thermodynamic methods and transition state theory based on ab inito data.The results indicate that CF3C(O)F probably decomposes into CF4+CO,and CF2+F2CO,by such two C-C bond cleavage channels in the high temperature,and that there is not any reaction channels in the low temperature.The heat capacities of some important species occurring in the reactions have also been calculated and fitted in the formula (a+bT+cT2).
出处
《山东大学学报（自然科学版）》
CSCD
1997年第3期302-306,共5页
Journal of Shandong University(Natural Science Edition)
基金
国家自然科学基金
关键词
氟氯烃
替代品
解离反应
异构化反应
热力学
substitution of chlorofluorcarbon
degradation species
atmospheric implication
