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决定高分子化合物热稳定性的因素很多,除了化学结构以外,分子量大小、分子量分布、交联情况和结晶程度等都和热稳定性有密切的关系,但化学结构是最基本的决定性因素,分析一下各种高分子化合物的化学结构(例如主链是链状的,还是环状的;芳烃还是非芳烃;键能大小等),就可以初步得出高分子化合物热稳定性的大致规律。此外有人用Monte Carlo模拟(一种随机模拟)研究梯型聚合物的稳定性,结果证明梯型聚合物比链状聚合物稳定。现在我们用HMO(Huckel Molecular Oribital)理论计算芳杂环聚合物的模型化合物基态时成键π电子的总能量,并换算成每个成键π电子的平均能量,以此比较不同模型化合物的稳定性,从而再推论重复单元和模型化合物基本上相似的高分子化
There are many factors that determine the thermal stability of polymer compounds. In addition to the chemical structure, molecular weight, molecular weight distribution, crosslinking and degree of crystallinity are closely related to thermal stability. However, the chemical structure is the most fundamental and decisive factor. About the chemical structure of various polymer compounds (such as the main chain is chain or cyclic; aromatic or non-aromatic hydrocarbons; bond size, etc.), you can initially come to the general laws of the thermal stability of polymer compounds. In addition, Monte Carlo simulation (a stochastic simulation) was used to study the stability of ladder polymers. The results show that ladder polymers are more stable than chain polymers. We now use the theory of HMO (Huckel Molecular Oribital) to calculate the total energy of the π-electron bonding of the model compound of the aromatic heterocyclic polymer and calculate the average energy of each bonding π-electron to compare the stability of different model compounds Sex, thereby deducing that the repeating unit and the model compound are substantially similar to macromolecules