Biradical Character of Linear π-Conjugated Oligomer Dications Composed of Thiophene, Pyrrole, and Methylthio End-Capping Units

Combined DFT calculations and UV−vis−NIR, ESR, and SQUID measurements revealed that the ground-state electronic structure of a linear π-conjugated oligomer dication composed of two pyrrole and six or seven thiophene rings and methylthio end-capping units is dominated by a singlet biradical character...

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Bibliographic Details
Published in:Organic letters 2010-12, Vol.12 (23), p.5374-5377
Main Authors: Nishinaga, Tohru, Tateno, Masaki, Fujii, Mika, Fujita, Wataru, Takase, Masayoshi, Iyoda, Masahiko
Format: Article
Language:English
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Summary:Combined DFT calculations and UV−vis−NIR, ESR, and SQUID measurements revealed that the ground-state electronic structure of a linear π-conjugated oligomer dication composed of two pyrrole and six or seven thiophene rings and methylthio end-capping units is dominated by a singlet biradical character.
ISSN:1523-7060
1523-7052
DOI:10.1021/ol101997w