title: Lithium intercalation of phenyl-capped aniline dimers: a study by photoelectron spectroscopy and quantum chemical calculations.
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 N-atomic 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.
authors.affiliation: Polymer Centre, Faculty of Technology, Tomas Bata University in Zlin, Namesti T. G Masaryka, 762 72 Zlín, Czechia, Dipartimento di Chimica "G. Ciamician", Universita di Bologna, Via F. Selmi 2, 40126 Bologna, Italy. ivo@kuritka.net
authors.forename: Ivo
authors.initials: I
authors.lastname: Kuritka
authors.forename: Fabrizia
authors.initials: F
authors.lastname: Negri
authors.forename: Giorgia
authors.initials: G
authors.lastname: Brancolini
authors.forename: Christian
authors.initials: C
authors.lastname: Suess
authors.forename: William R
authors.initials: WR
authors.lastname: Salaneck
authors.forename: Rainer
authors.initials: R
authors.lastname: Friedlein