title: Characterization of a multicomponent lithium lithiate from a combined x-ray diffraction, NMR spectroscopy, and computational approach.
abstract: An unusual lithium lithiate [Li(diglyme)2][(diglyme)Li2(C4H3S)3], made up from three carbanions, two lithium cations, and a single donor base molecule in the anion and a single lithium cation, coordinated by two donor base molecules, is investigated in a combined study including X-ray diffraction, NMR spectroscopy and computational approaches in solution and the solid state. While the multicomponent lithiate is the only species present in the solid state, solution NMR spectroscopy and computational methods were employed to identify a second species in solution. The dimer [(diglyme)Li(C4H3S)]2 coexists with the lithiate in solution in a 1:1 ratio, the more the higher the polarity of the solvent is. Only the combination of this multitude of methods provides a firm picture of the whole.
authors.affiliation: Institut für Anorganische Chemie der Universität Göttingen, Tammannstrasse 4, 37077 Göttingen (Germany).
authors.forename: Ann-Christin
authors.initials: AC
authors.lastname: Pöppler
authors.forename: Markus
authors.initials: M
authors.lastname: Granitzka
authors.forename: Regine
authors.initials: R
authors.lastname: Herbst-Irmer
authors.forename: Yu-Sheng
authors.initials: YS
authors.lastname: Chen
authors.forename: Bo B
authors.initials: BB
authors.lastname: Iversen
authors.forename: Michael
authors.initials: M
authors.lastname: John
authors.forename: Ricardo A
authors.initials: RA
authors.lastname: Mata
authors.forename: Dietmar
authors.initials: D
authors.lastname: Stalke
keywords: NMR spectroscopy; X-ray diffraction; aggregation; computational chemistry; lithium