SPATIAL EXTENSION OF THE BIPOLARONIC DEFECT IN HIGHLY CONDUCTING POLYMERS BASED ON 5-MEMBERED AROMATIC RINGS

Authors
ALEMAN C
Citation
C. Aleman, SPATIAL EXTENSION OF THE BIPOLARONIC DEFECT IN HIGHLY CONDUCTING POLYMERS BASED ON 5-MEMBERED AROMATIC RINGS, Macromolecular theory and simulations, 6(1), 1997, pp. 237-245
Citations number
26
Categorie Soggetti
Polymer Sciences
Journal title
Macromolecular theory and simulations → ACNP
ISSN journal
10221344
Volume
6
Issue
1
Year of publication
1997
Pages
237 - 245
Database
ISI
SICI code
1022-1344(1997)6:1<237:SEOTBD>2.0.ZU;2-O
Abstract
The molecular geometries of neutral and dicationic oligomers comprisin g 7, 10, 13 and 16 rings of thiophene, furan and pyrrole were determin ed using quantum mechanical calculations. The usual benzenoid structur e was characterized for neutral oligomers, whereas a quinoid structura l defect which extends over six rings was found for dications. Analysi s of the transition region, where the quinoid structure changes to the benzenoid one, revealed structural differences between thiophene, fur an and pyrrole derivatives.