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Issue 41, 2019
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Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts

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Abstract

5,6-Dicyano[1,2,5]selenadiazolo[3,4-b]pyrazine 1 was synthesized and electrochemically and chemically reduced into its radical anion [1, which was characterized by EPR spectroscopy and DFT calculations, and isolated in the form of homospin salts [K(18-crown-6)]+[1 (2) and [Na(18-crown-6)]+[1 (3). The crystal structure of 2 revealed π-dimers of [1 featuring a shortened interplanar separation of 3.18 Å, and that of 3 showed chains of alternating cations and anions. DFT and CASSCF calculations on the π-dimers of [1 suggest a closed-shell singlet ground state with a noticeable contribution of diradical character. According to EPR and SQUID magnetometry, salt 2 is diamagnetic in the range of 2–300 K, whereas salt 3 is paramagnetic and reveals weak antiferromagnetic exchange interactions.

Graphical abstract: Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts

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Publication details

The article was received on 05 Aug 2019, accepted on 11 Sep 2019 and first published on 12 Sep 2019


Article type: Paper
DOI: 10.1039/C9NJ04069B
New J. Chem., 2019,43, 16331-16337

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    Design, synthesis and isolation of a new 1,2,5-selenadiazolidyl and structural and magnetic characterization of its alkali-metal salts

    N. A. Semenov, E. A. Radiush, E. A. Chulanova, A. M. Z. Slawin, J. D. Woollins, E. M. Kadilenko, I. Yu. Bagryanskaya, I. G. Irtegova, A. S. Bogomyakov, L. A. Shundrin, N. P. Gritsan and A. V. Zibarev, New J. Chem., 2019, 43, 16331
    DOI: 10.1039/C9NJ04069B

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