Matthias Parthey

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A series of paracyclophane (PC) bridged mixed-valence (MV) bis-triarylamine radical cations with different ([2.2], [3.3], [4.4]) linkers, with and without additional ethynyl spacers, have been studied by quantum-chemical calculations (BLYP35-D3/TZVP/COSMO) of ground-state structures, thermal electron-transfer barriers, hyperfine couplings, and lowest-lying(More)
Convenient preparative routes to mononuclear ruthenium complexes containing the 2,4-pentadiynylnitrile, or cyanobutadiynyl, ligand are described. The electronic properties of the [C(5)N](-) ligand are closely related to those of not only the cyanide ([CN](-)) and 2-propynylnitrile or cyanoacetylide ([C≡CC≡N](-)) ligands, but also those of the isoelectronic(More)
This article discusses recent progress by a combination of spectroscopy and quantum-chemical calculations in classifying and characterizing organic mixed-valence systems in terms of their localized vs. delocalized character. A recently developed quantum-chemical protocol based on non-standard hybrid functionals and continuum solvent models is evaluated for(More)
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