摘要
从热化学的角度研究了2,5-二甲基己烷-2,5-二氢过氧化物的合成反应,通过应用PM3、AM1、MIND03三种结构优化算法进行了主反应和副反应的标准生成焓的计算。结果表明,2,5-DIOOH合成反应的特点是在同一反应体系中既发生较强的放热反应又发生较强的吸热反应,副反应是吸热反应;起始反应温度对该合成反应结果有很大的影响。
In this article,the synthetic reaction of 2, 5-Dimethylhexane-2, 5-Dihydroperoxide is studied using thermochemical method. The standard formation enthalpy of the primary and secondary reaction are also calculated using three kinds of method:PM3,AMI and MINDO03. A conclusion can be drawn from the result:the characteristic of synthetic reaction of 2,5-DIOOH is that there are both exothermic and endothermic reactions in the same reaction system. The endother-mic reaction is the secondary reaction,and the initial temperature is very important to the result of synthetic reaction.
出处
《北京石油化工学院学报》
2002年第1期23-29,共7页
Journal of Beijing Institute of Petrochemical Technology
