基于密度泛函理论的9,10二氢菲聚合机制

Polymerization Mechanism of 9,10-Dihydrophenanthrene Studies Based on Density Functional Theory

运用密度泛函理论,在B3LYP/6-311G(d)水平上对9,10二氢菲的结构进行了全优化,探讨了9,10二氢菲的主要原子的电荷密度、静电势、自由价和前线轨道的分布情况对聚合位点的影响,计算结果表明,9,10二氢菲的聚合主要发生在C_2和C_7位上。

The structure of 9,10-dihydrophenanthrene（DHP）was optimized at B3LYP/6-311 G（d）level.The electric charge densities,electrostatic potential,free valence and energies of frontier molecular orbitals of main atoms have been investigated.Studies have shown that polymerization occurs mainly on the phenanthrene C2 and C7 positions.