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

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

Журнал

New Journal of Chemistry
ISSN: 1144-0546

Вых. Данные

Год: 2019, Том: 43, Номер: 41, Страницы: 16331-16337 Страниц : 7 DOI: 10.1039/c9nj04069b

Авторы

Semenov Nikolay A. ¹ , Radiush Ekaterina A. ¹ , Chulanova Elena A. ^1,2 , Slawin Alexandra M.Z. ³ , Woollins J.Derek ⁴ , Kadilenko Evgeny M. ^2,5 , Bagryanskaya Irina Yu ¹ , Irtegova Irina G. ¹ , Bogomyakov Artem S. ^2,6 , Shundrin Leonid A. ^1,2 , Gritsan Nina P. ^5,7 , Zibarev Andrey, V ^1,7

Организации

1	(Данные Web of science) Russian Acad Sci, Siberian Branch, Inst Organ Chem, Novosibirsk 630090, Russia
2	(Данные Web of science) Novosibirsk State Univ, Dept Nat Sci, Novosibirsk 630090, Russia
3	(Данные Web of science) Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife, Scotland
4	(Данные Web of science) Abu Dhabi, Dept Chem, Abu Dhabi, U Arab Emirates
5	(Данные Web of science) Russian Acad Sci, Siberian Branch, Inst Chem Kinet & Combust, Novosibirsk 630090, Russia
6	(Данные Web of science) Russian Acad Sci, Siberian Branch, Int Tomog Ctr, Novosibirsk 630090, Russia
7	(Данные Web of science) Novosibirsk State Univ, Dept Phys, Novosibirsk 630090, Russia

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 pi-dimers of [1](-) featuring a shortened interplanar separation of 3.18 angstrom, and that of 3 showed chains of alternating cations and anions. DFT and CASSCF calculations on the pi-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.

Semenov N.A. , Radiush E.A. , Chulanova E.A. , Slawin A.M.Z. , Woollins J.D. , Kadilenko E.M. , Bagryanskaya I.Y. , Irtegova I.G. , Bogomyakov A.S. , Shundrin L.A. , Gritsan N.P. , Zibarev A.V.
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. 2019. V.43. N41. P.16331-16337. DOI: 10.1039/c9nj04069b WOS Scopus РИНЦ

Web of science	WOS:000491347800026
Scopus	2-s2.0-85074165381
РИНЦ	41707562
OpenAlex	W2972581516