Structural and electronic properties of pristine and lithium-intercalated, phenyl-capped aniline dimers as a model for the lithium-polyaniline system have been studied by photoelectron spectroscopy and quantum-chemical calculations. It was found that the electronic structure of reduced and oxidized forms of oligoanilines is only weakly affected by isomerism. Upon intercalation, charge transfer from the Li-atoms is remarkable and highly localized at Natomic sites where configurations are energetically favored in which both N-atoms of the dimers are bound to Li-atoms. Conversion of nitrogen sites is different for the two forms of aniline dimers and incomplete up to high intercalation levels indicating a pronounced role of solid state effects in the formation of such compounds.

I. Kuritka, F. Negri, G. Brancolini, C. Suess, W. R. Salaneck, R. Friedlein (2006). Lithium-intercalation of phenyl-capped aniline dimers: A study by photoelectron spectroscopy and quantum-chemical calculations. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, 110, 19023-19030 [10.1021/jp0575815].

Lithium-intercalation of phenyl-capped aniline dimers: A study by photoelectron spectroscopy and quantum-chemical calculations

NEGRI, FABRIZIA;
2006

Abstract

Structural and electronic properties of pristine and lithium-intercalated, phenyl-capped aniline dimers as a model for the lithium-polyaniline system have been studied by photoelectron spectroscopy and quantum-chemical calculations. It was found that the electronic structure of reduced and oxidized forms of oligoanilines is only weakly affected by isomerism. Upon intercalation, charge transfer from the Li-atoms is remarkable and highly localized at Natomic sites where configurations are energetically favored in which both N-atoms of the dimers are bound to Li-atoms. Conversion of nitrogen sites is different for the two forms of aniline dimers and incomplete up to high intercalation levels indicating a pronounced role of solid state effects in the formation of such compounds.
2006
I. Kuritka, F. Negri, G. Brancolini, C. Suess, W. R. Salaneck, R. Friedlein (2006). Lithium-intercalation of phenyl-capped aniline dimers: A study by photoelectron spectroscopy and quantum-chemical calculations. JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL, 110, 19023-19030 [10.1021/jp0575815].
I. Kuritka; F. Negri; G. Brancolini; C. Suess; W. R. Salaneck; R. Friedlein
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/27582
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