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dc.contributor.authorZamoshchik, N.en_US
dc.contributor.authorSalzner, U.en_US
dc.contributor.authorBendikov, M.en_US
dc.date.accessioned2016-02-08T10:08:50Z
dc.date.available2016-02-08T10:08:50Z
dc.date.issued2008en_US
dc.identifier.issn1932-7447
dc.identifier.urihttp://hdl.handle.net/11693/23093
dc.description.abstractA series of oligothiophene dications doped with Cl3 - ions were studied using density functional theory (DFT) at the B3LYP/6-31G(d) level. The balance between the bipolaron and polaron pair states was addressed by studying the closed-shell singlet, open-shell singlet, and triplet states of oligothiophene divalent salts using the relative energies of the different isomers, differences between the singlet and triplet states, bond length alternation analysis, charge distribution analysis, and isodesmic reactions. We found that contribution of polaron pair state to the electronic structure of the oligothiophene divalent salts is not observed in 8T2+(Cl3́ -)2 (short oligothiophene salts), appears in 12T 2+(Cl3 -)2 (medium-sized oligothiophene salts), and becomes the dominant in 20T2+(Cl 3 -)2 (long oligothiophene salts). Bipolarons are intrinsically unstable with respect to dissociation into polaron pairs regardless of the presence of counterions. Thus, even in the presence of counterions, we did not observe any bipolaron stabilization energy, however, doping ions localize polarons. The singlet and triplet states are energetically degenerate for long oligothiophene divalent salts, such as 20T 2+(Cl3 -)2. © 2008 American Chemical Society.en_US
dc.language.isoEnglishen_US
dc.source.titleJournal of Physical Chemistry Cen_US
dc.relation.isversionofhttp://dx.doi.org/10.1021/jp7111582en_US
dc.subjectCounter-ionsen_US
dc.subjectDicationsen_US
dc.subjectOligo-thiopheneen_US
dc.subjectOligothiophenesen_US
dc.subjectCharge carriersen_US
dc.titleNature of charge carriers in long doped oligothiophenes: the effect of counterionsen_US
dc.typeArticleen_US
dc.departmentDepartment of Chemistryen_US
dc.citation.spage8408en_US
dc.citation.epage8418en_US
dc.citation.volumeNumber112en_US
dc.citation.issueNumber22en_US
dc.identifier.doi10.1021/jp7111582en_US


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