摘要
用自洽场晶体轨道法(SCF-CO)讨论了顺式聚乙炔取代衍生物的取代基效应。研究表明,这些取代衍生物仍存在带隔。吸电子基团(-CN,-F)的取代使体系的电子亲合势和电离势增大,而给电子基团(-CH_3,-NH_2)的取代,则使体系的电离势降低。
Self consistent field crystal orbital method is used to investi- gate the substituent (-CN, -F, -CH_3, NH_2) effect on cis-polyacetylene. The results show that these derivatives of cis-polyacetylene have energy gaps. It is found that electron-withdrawing substituents (-CN, -F) cause the incre- ase of electron affinity, and electron-donatnig groups (-CH_3, -NH_2) decrease the ionization potential of the polymers.
出处
《北京师范大学学报（自然科学版）》
CAS
CSCD
1993年第1期123-126,共4页
Journal of Beijing Normal University(Natural Science)
基金
国家自然科学基金
关键词
顺式
聚乙炔
取代基效应
SCF-CO
substituent effect, cis-polyacetylene derivatives, self consistent field crystal orbital
