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Theoretical study of the effect of counterions on the structure of pyrrole oligomers
Author(s) -
Tamm Tarmo,
Tamm Jüri,
Karelson Mati
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10171
Subject(s) - counterion , pyrrole , chemistry , computational chemistry , quantum chemistry , chemical physics , ion , organic chemistry , molecule , supramolecular chemistry
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