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利用AM1对聚醚醚酮重复单元进行条件优化,得出了此分子的最优构型,明确了聚醚醚酮分子链的微观构象,并在此构象基础上进行量子化学计算,给出了健序、净电荷、前线轨道等信息,从理论上研究了聚醚醚酮的磺化反应及热分解反应的一些特性.
The optimal configuration of polyetheretherketone repeating units was optimized by using AM1, and the optimal configuration of the molecule was obtained. The microscopic conformation of polyetheretherketone molecular chain was clarified and the quantum chemical calculations were carried out based on the conformation. Order, net charge, frontier orbital and other information, some characteristics of sulfonation reaction and thermal decomposition reaction of polyetheretherketone are theoretically studied.