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以多烯烃模拟聚乙炔链,用CNDO/2方法讨论了各种掺杂剂对聚乙炔性质的影响,掺杂剂使孤子宽度收缩变窄,且p型掺杂剂比n型掺杂剂的影响更大,掺杂剂影响聚乙炔链中的电荷密度波,使电荷主要集中分布于掺杂剂附近的碳原子上。掺杂碱金属时,掺杂剂原子的最高占据轨道与聚乙炔中孤子自旋轨道之间的作用由Li到K依次增强,解释了ESR实验结果。
The effect of various dopants on the properties of polyacetylene was discussed by CNDO / 2 method using polyene analogs as polyacetylene chains. The dopants narrowed the soliton width and the p-type dopants were more stable than n-type dopants The effect is greater. The dopant influences the charge density wave in the polyacetylene chain, so that the charge is mainly concentrated on the carbon atoms in the vicinity of the dopant. When doped with alkali metal, the interaction between the highest occupied molecular orbital of dopant atoms and the spin orbit of polyacetylene increases from Li to K, which explains the ESR experimental results.