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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

New Journal of Chemistry, ISSN: 1369-9261, Vol: 43, Issue: 41, Page: 16331-16337
2019
  • 11
    Citations
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  • 14
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Metrics Details

  • Citations
    11
    • Citation Indexes
      11
  • Captures
    14

Article Description

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.

Bibliographic Details

Nikolay A. Semenov; Ekaterina A. Radiush; Elena A. Chulanova; Alexandra M. Z. Slawin; J. Derek Woollins; Evgeny M. Kadilenko; Irina Yu. Bagryanskaya; Irina G. Irtegova; Artem S. Bogomyakov; Leonid A. Shundrin; Nina P. Gritsan; Andrey V. Zibarev

Royal Society of Chemistry (RSC)

Chemical Engineering; Chemistry; Materials Science

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