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Issue 23, 2012
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Temperature induced reversible structural and magnetic changes in a crystal of tetrachlorosemiquinone anion radical

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Abstract

The anion radicals with nonaromatic π-systems, such as semiquinones, are interesting in the design of functional materials. Magnetic properties of solvates of alkali salts of tetrachlorosemiquinone (chloranil) radical anion are tuned by crystal engineering using different solvents (2-butanone and acetonitrile) and/or cations (potassium and ammonium) in crystals. The structural and magnetic characteristics of two salts were studied by variable-temperature single crystal X-ray diffraction and magnetic susceptibility measurements. DFT and CAS-MP2 calculations were used to correlate magnetic and structural properties of radical anions. The solid-state structure of potassium tetrachlorosemiquinone 2-butanone solvate, influenced by temperature, switches between a paramagnetic-like monomeric radical form at high temperature (200 K) and diamagnetic dimeric one at low temperature (100 K). The reversible transition is controlled by solvent and cation types which affect intrastack distance and magnetic properties.

Graphical abstract: Temperature induced reversible structural and magnetic changes in a crystal of tetrachlorosemiquinone anion radical

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Publication details

The article was received on 04 Jun 2012, accepted on 26 Jul 2012 and first published on 27 Jul 2012


Article type: Paper
DOI: 10.1039/C2CE25893E
CrystEngComm, 2012,14, 7958-7964

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    Temperature induced reversible structural and magnetic changes in a crystal of tetrachlorosemiquinone anion radical

    K. Molčanov, B. Kojić-Prodić, D. Babić, D. Pajić, N. Novosel and K. Zadro, CrystEngComm, 2012, 14, 7958
    DOI: 10.1039/C2CE25893E

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