BAND-STRUCTURE OF QUASI-1-DIMENSIONAL POLYCONDENSED PI-SYSTEMS .3. ENERGY-SPECTRA OF ANTIAROMATIC POLYMERS

Authors
DIETZ F MULLEN K BAUMGARTEN M TYUTYULKOV N
Citation
F. Dietz et al., BAND-STRUCTURE OF QUASI-1-DIMENSIONAL POLYCONDENSED PI-SYSTEMS .3. ENERGY-SPECTRA OF ANTIAROMATIC POLYMERS, Macromolecular theory and simulations, 3(1), 1994, pp. 241-253
Citations number
39
Categorie Soggetti
Polymer Sciences
Journal title
Macromolecular theory and simulations → ACNP
ISSN journal
10221344
Volume
3
Issue
1
Year of publication
1994
Pages
241 - 253
Database
ISI
SICI code
1022-1344(1994)3:1<241:BOQPP.>2.0.ZU;2-L
Abstract
The band structure of a class of quasi 1-dimensional (1-D) polymers wi th anti-aromatic structural units - anti-aromatic polymers (AAP) - has been investigated theoretically. The energy gap (EG) of the AAP is si gnificantly smaller compared to the EG of polymers with aromatic build ing blocks having the same number of pi-centers in the elementary unit s. The influence of the electron correlation in the calculation of the EG is investigated. As with the antiaromatic molecules the Jahn-Telle r distortion influences the geometric configuration of the AAP.