|
|||||
|
|
Theoretical study of the effect of counterions on the structure of pyrrole oligomers |
|
| Authors: | Tarmo Tamm Jüri Tamm Mati Karelson |
| Abstract: | The influence of counterions on the calculated properties of positively charged pyrrole oligomers is studied using the semiempirical AM1 and PM3 methods. The geometry and properties of the charged pyrrole oligomers are significantly affected by counteranions both in anti and syn conformations. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem 88: 296–301, 2002 |
| Keywords: | polypyrrole pyrrole oligomers semiempirical calculations counterions |