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采用分子力学和半经验量子化学的方法 ,计算出了数十种有机过氧化物氧氧键均裂的键离解能 ,以及过氧化物生成的自由基的氧净电荷及其校正值 .数据的多重线性回归证明 ,影响有机过氧化物引发剂活性(常用 1 0h HLT表示 )的主要因素为自由基的电性和空间效应 ,这两者可以用自由基的氧净电荷及其校正值来表征 .在同种溶剂中 ,过氧化物生成的两个自由基的氧净电荷及其校正值 ,这四个因素与其半分解温度之间有较好的相关性 .这种相关性可以用来预测过氧化物的 1 0h HLT值 .
Using molecular mechanics and semi-empirical quantum chemical methods, the bond dissociation energies of dozens of homoperoxides of organic peroxides and the oxygen net charge of free radicals generated by peroxides and their corrections were calculated. Multiple linear regression demonstrated that the major factor affecting the activity of organic peroxide initiators (commonly referred to as 10 h HLT) is the electrical and spatial effects of free radicals, both of which can be characterized by the net oxygen charge of free radicals and their correction values In the same solvent, the net oxygen charge of the two free radicals generated by peroxide and its correction value have a good correlation with their semi-decomposition temperature.These correlations can be used to predict The 10 h HLT value of peroxide.