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

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

Результат исследования: Научные публикации в периодических изданияхстатьярецензирование

4 Цитирования (Scopus)

Аннотация

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.

Язык оригиналаанглийский
Страницы (с-по)16331-16337
Число страниц7
ЖурналNew Journal of Chemistry
Том43
Номер выпуска41
DOI
СостояниеОпубликовано - 7 ноя 2019

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