论文部分内容阅读
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。
The synthesis reaction of 2,5-dimethylhexane-2,5-dihydroperoxide was studied from the viewpoint of thermochemistry. The main reaction and side reaction were carried out by using three kinds of structural optimization algorithms: PM3, AM1 and MIND03 Calculation of standard enthalpy of formation. The results show that the 2,5-DIOOH synthesis reaction is characterized by strong exothermic reaction and strong endothermic reaction in the same reaction system, with the side reaction being an endothermic reaction; the initial reaction temperature has an effect on the synthesis reaction The result has a huge impact.