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

高等学校化学学报 ›› 1992, Vol. 13 ›› Issue (11): 1436.

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

苏忠民, 傅玉洁, 王荣顺

东北师范大学化学系, 长春, 130024

收稿日期:1991-12-13 修回日期:1992-06-24 出版日期:1992-11-24 发布日期:1992-11-24
通讯作者: 苏忠民
基金资助:
国家自然科学基金

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

SU Zhong-Min, FU Yu-Jie, WANG Rong-Shun

Department of Chemistry, Northeast Normal University, Changchun, 130024

Received:1991-12-13 Revised:1992-06-24 Online:1992-11-24 Published:1992-11-24

摘要/Abstract

摘要： 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.

关键词: 硫化聚乙炔, 顺反结构, CNDO/2-CO

Abstract: 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-PAis the stablest structure in energy,sulfidation made it furtherly stable.

Key words: Polyacetylene sulfide, Cis-trans structures, CNDO/2-CO

TrendMD:

苏忠民, 傅玉洁, 王荣顺. 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. 高等学校化学学报, 1992, 13(11): 1436.

SU Zhong-Min, FU Yu-Jie, WANG Rong-Shun . The Influences of Isomer Structures of Polyacetylene on the Stability and Electronic Properties of Polyacetylene Sulfide. Chem. J. Chinese Universities, 1992, 13(11): 1436.