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基于密度泛函理论的菲聚合机制的研究

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  • Key Words:菲；电荷密度；前线轨道；聚合位点；

  • Abstract:运用密度泛函理论,在B3LYP/6-311G(d)水平上对菲及其二聚体的结构进行了全优化,探讨了菲的主要原子的电荷密度和前线轨道的分布情况对聚合位点的影响，计算结果表明，菲的聚合主要发生在C9和C10位上。

  • Volume:37

  • Issue:增刊1

  • Translation or Not:no

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