摘要
采用半经验的AM1法 ,对环状聚茚并茚及其取代物的电子结构进行了计算研究 ,探讨了其磁性和取代基效应 .计算得到 ,环状聚茚并茚及其取代物皆表现半导体性质且发现其中一种异构体可能具有磁性 .取代基效应表明 ,吸电子基团的取代使聚合物的电子亲合势增大 ,而给电子基团的取代则导致电离势减少 ,但取代基效应不能改变聚合物的半导体性质 .此外 。
The electronic structures of cyclic-polyindenoindenes (PlnIn) and their derivatives have been studied by restricted Hartree-Fock at AM1 level. The substituent effect is discussed also. The calculated results show that these polymers are semiconductors, and although the band gap decreases for most of the substituted derivatives of polyindenoindenes, the polymers can not be conductors in intrinsic state by the substitution. Electron affinity of the substituted PInIns chain is raised due to the substitution of electron-withdrawing substituents, while the ionization potential is decreased by electron-donating substituents. Therefore the substitution of electron-donating group is favorable to p-type doping, while the substitution of electron-withdrawing group to n-type doping. In addition, one of cyclic-polyindenoindenes is a high-spin polymer and might become a magnetic material. Neither the electron-donating group nor the electron-withdrawing group can alter the magnetism of cyclic-polyindenoindene.
出处
《化学学报》
SCIE
CAS
CSCD
北大核心
2003年第5期694-698,共5页
Acta Chimica Sinica
