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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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Article information


Submitted
05 Aug 2019
Accepted
11 Sep 2019
First published
12 Sep 2019

New J. Chem., 2019,43, 16331-16337
Article type
Paper

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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