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化学学报
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化学学报 ›› 1991, Vol. 49 ›› Issue (4): 313-318.    下一篇

研究论文

聚苯硫醚中硫原子3d轨道参与成键作用的研究

王荣顺;肖景坤;张景萍;赵成大   

  1. 东北师范大学化学系.长春(130024)
  • 发布日期:1991-04-15

The study on the participation of 3d orbit of sulfur atom in the bond formation in the PPS

Wang Rongshun;Xiao Jingkun;Zhang Jingping;Zhao Chengda   

  1. NE Normal Univ, Dept Chem.Changchun(130024)
  • Published:1991-04-15

PDF

693

被引次数

4

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。

关键词: 成键作用, 轨道, 硫原子, 聚苯硫醚, 电荷分布, 掺杂, EHMO, 计算方法

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

Key words: ORBITS, POLYPHENYLENE SULFIDE(PPS), CHARGE DISTRIBUTION, DOPE, COMPUTATIONAL METHOD

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