聚乙炔顺、反式结构对硫化聚乙炔的稳定性及其电子性质的影响

The Influences of Isomer Structures of Polyacetylene on the Stability and Electronic Properties of Polyacetylene Sulfide

采用量子化学一维紧束缚的LCAO-SCF-MO法,讨论了顺、反式聚乙炔经硫化得到的硫化聚乙炔的稳定性以及电子性质的变化规律,揭示了顺反结构对其性质影响的原因.计算结果表明,聚乙炔最佳结构为反式,硫化聚乙炔的反式结构更加稳定,这与我们的实验结果一致,为进一步的实验合成提供了理论依据.

In this paper,the influences of isomer structures of polyacetylene on the stability and electronic properties of polyacetylene sulfide were discussed by means of the tight-binding LCAO-SCF-MO method.The reasons for the influence were revealed.The calculation indicated that the trans-PA is the stablest structure in energy,sulfidation made it furtherly stable.