Acta Phys. -Chim. Sin. ›› 1999, Vol. 15 ›› Issue (10): 890-894.doi: 10.3866/PKU.WHXB19991006

• ARTICLE • Previous Articles     Next Articles

Calculation of Band Structures of PPY and PMPY

Li Shu-Jin, Cao Yang, Feng Jian-Wen, Shi Wei-Ping, Zhou Wei-Qun   

  1. School of Chemistry and Chemiscal Engineering,Suzhou University,Suzhou 215006
  • Received:1998-12-15 Revised:1999-03-08 Published:1999-10-15
  • Contact: Cao Yang


 In this paper, the coplanar polypyrrole (PPY), poly(3-methyl) pyrrole(PMPY) and their stereo-partners with ring torsion angles 30°,60°,90°are calculated by using LCAO-SCF ab initio crystal method. The band structures of this system are discussed and analyzed. The charge distribution of the system are also discussed on the basis of Mülliken population analysis. Our results are well consistent with the experimental and other theoretical results.

Key words: Polypyrrole, Poly(3-methyl)pyrrole, Band structure, Ab initio