Issue 41, 2019

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

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

Supplementary files

Article information

Article type
Paper
Submitted
05 août 2019
Accepted
11 sept. 2019
First published
12 sept. 2019

New J. Chem., 2019,43, 16331-16337

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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