QUANTUM-CHEMICAL STUDY ON SELF-DOPING CONDUCTING MECHANISM OF POLY-(3-METHYL-PYRROLE-4-CARBOXYLIC ACID)

Authors
WANG RS FU YJ SU ZM HUANG SH
Citation
Rs. Wang et al., QUANTUM-CHEMICAL STUDY ON SELF-DOPING CONDUCTING MECHANISM OF POLY-(3-METHYL-PYRROLE-4-CARBOXYLIC ACID), Synthetic metals, 57(2-3), 1993, pp. 4415-4418
Citations number
7
Categorie Soggetti
Physics, Condensed Matter","Metallurgy & Mining
Journal title
Synthetic metals → ACNP
ISSN journal
03796779
Volume
57
Issue
2-3
Year of publication
1993
Pages
4415 - 4418
Database
ISI
SICI code
0379-6779(1993)57:2-3<4415:QSOSCM>2.0.ZU;2-B
Abstract
The geometries of the three structures of poly-(3-methylpyrrole-4-carb oxylic acid) (PMPC), reduced (a), half-oxidized (b) and oxidized PMPC (c), have been optimized by means of MNDO program. The electronic and energy band structures of these systems have been studied by means of EHMO-CO method. The self-doping conducting mechanism was explored in t erms of the calculational results.