顺式聚乙炔衍生物取代基效应的理论研究

THEORETICAL STUDY OF SUBSTITUENT EFFECT ON CIS-POLYACETYLENE DERIVATIVES

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.