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• W3081457519 endingPage "17480" @default.
• W3081457519 startingPage "17470" @default.
• W3081457519 abstract "Crystalline {Cryptand[2.2.2](Na+ )}{HAT(CN)6.- }⋅0.5C6 H4 Cl2 (1), {Cryptand[2.2.2](K+ )}{HAT(CN)6.- } (2), (CV+ ){HAT(CN)6.- } (3), and (CV+ ){HAT(CN)6.- }⋅2C6 H4 Cl2 (4) salts (where CV+ is the crystal violet cation) containing hexaazatriphenylenehexacarbonitrile radical anions have been obtained. The solid-state molecular structure as well as the optical and magnetic properties of HAT(CN)6.- are studied. The formation of HAT(CN)6.- in 1-4 leads to the appearance of new bands in the visible range, at 694 and 740 nm. The HAT(CN)6.- radical anions have spin state S=1/2 and are packed in one-dimensional stacks containing the {HAT(CN)6.- }2 dimers alternated with weaker interacting pairs of HAT(CN)6.- in 1 and nearly isolated {HAT(CN)6.- }2 dimers in 2. The {HAT(CN)6.- }2 dimers are diamagnetic in 1 but they effectively mediate one-dimensional antiferromagnetic coupling of spins within the stacks with moderate exchange interaction of J/kB = -80 K. The behaviour of salt 2 is described by a singlet-triplet model for the {HAT(CN)6.- }2 dimers with an energy gap of 434(±7) K. Magnetic behaviour of both salts agree well with the data of extended Huckel calculations. Salts 3 and 4 contain isolated stacks of alternated HAT(CN)6.- and CV+ ions, and in this case, nearly paramagnetic behaviour is observed with Weiss temperatures of -1 and -7 K, respectively. Narrow Lorentzian EPR signals with g = 2.0033-2.0039 were found for the HAT(CN)6.- radical anions in 1 and 4 but in solution g-factor shifts to 1.9964. The electronic structure of HAT(CN)6.- is analysed based on X-ray diffraction data for 2, showing a Jahn-Teller distortion of the radical anion that reduces the symmetry from D3h to Cs and splits the initially degenerated LUMOs." @default.
• W3081457519 created "2020-09-01" @default.
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• W3081457519 date "2020-11-24" @default.
• W3081457519 modified "2023-09-25" @default.
• W3081457519 title "Solid‐State Properties of Hexaazatriphenylenehexacarbonitrile HAT(CN) ₆ ^.− Radical Anions in Crystalline Salts Containing Cryptand(M ⁺ ) and Crystal Violet Cations" @default.
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• W3081457519 doi "https://doi.org/10.1002/chem.202002967" @default.
• W3081457519 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32852068" @default.
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