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Citation: Li Shu-Jin, Cao Yang, Feng Jian-Wen, Shi Wei-Ping, Zhou Wei-Qun. Calculation of Band Structures of PPY and PMPY[J]. Acta Physico-Chimica Sinica, ;1999, 15(10): 890-894. doi: 10.3866/PKU.WHXB19991006 shu

Calculation of Band Structures of PPY and PMPY

1.
School of Chemistry and Chemiscal Engineering,Suzhou University,Suzhou 215006

Received Date: 15 December 1998
Available Online: 15 October 1999

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.
- Polypyrrole,
- Poly(3-methyl)pyrrole,
- Band structure,
- Ab initio
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