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UV–Vis, IR, Raman and theoretical characterization of a novel quinoid oligothiophene molecular material by J. Casado; T.M. Pappenfus; K.R. Mann; B. Milián; E. Ortı́; P.M. Viruela; M.C. Ruiz Delgado; V. Hernández; J.T. López Navarrete is a Chemistry article available to read on EtoBox.

What is UV–Vis, IR, Raman and theoretical characterization of a novel quinoid oligothiophene molecular material about?

A quinoid-type oligothiophene, 3 0 ,4 0 -dibutyl-5,5 00 -bis(dicyanomethylene)-5,5 00 -dihidro-2,2 0 :5 0 ,2 00 -terthiophene, which can be viewed as an analog of TCNQ, has been investigated by spectroelectrochemistry and density functional theory calculations, in its neutral and dianionic states. Electrochemical data show that the molecule can be both reduced and oxidized at relatively low potentials. Upon reduction, both experiments and theory agree well with the generation of a dianionic charged species. The model shows that the electronic structure of the dianion is consistent with two anionic dicyanomethylene groups attached to a central terthienyl spine having an aromatic structure. The two negatively charged dicyanomethylene groups conjugate with the terthiophene allowing for the extension of the p-delocalized system over the whole molecule. The stability of the dianionic species, due to its aromatic character, gives support to the low value for the electrochemical two-electron reduction process. Infrared spectra of the neutral and of the dianion species have been assigned and correlated.

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Author

J. Casado; T.M. Pappenfus; K.R. Mann; B. Milián; E. Ortı́; P.M. Viruela; M.C. Ruiz Delgado; V. Hernández; J.T. López Navarrete

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0022-2860)

Published

2003

Language

EN

Field

Chemistry (Physical Sciences)