聚苯硫醚中硫原子3d轨道参与成键作用的研究

The Study on the Participation of 3d Orbit of Sulfur Atom in the Bond Formation in the PPS

运用EHMO/CO计算方法,通过对聚苯硫醚在掺杂前后的体系能量和能带结构的研究,以及对聚苯硫醚中电荷分布和C—S键性质的分析,肯定了聚苯硫醚中硫原子的3d轨道参与了重要的成键作用.

Various properties of poly(p-phenylene sulfide) (PPS) before and after doping were calculated by EHMO/CO method, including the 3d orbit of sulfur atom in the calculation. It was concluded that 3d orbit played an important role in bond formation.