[1,2,5]Selenadiazolo[3,4-c][1,2,5]thiadiazole and [1,2,5]Selenadiazolo[3,4-c][1,2,5jthiadiazolidyl - A synthetic, structural, and theoretical study

[1,2,5]Selenadiazolo[3,4-c][1,2,5]thiadiazole and [1,2,5]Selenadiazolo[3,4-c][1,2,5jthiadiazolidyl - A synthetic, structural, and theoretical study Научная публикация

Журнал

European Journal of Inorganic Chemistry
ISSN: 1434-1948 , E-ISSN: 1099-0682

Вых. Данные

Год: 2007, Номер: 30, Страницы: 4751-4761 Страниц : 11 DOI: 10.1002/ejic.200700501

Ключевые слова

density functional calculations; magnetic properties; nitrogen heterocycles; radical anions; sulfur; selenium

Авторы

Bagryanskaya Irina Yu. , Gatilov Yuri V. , Gritsan Nina P. , Ikorskii Vladimir N. , Irtegova Irina G. , Lonchakov Anton V. , Lork Enno , Mews Ruediger , Ovcharenko Victor I. , Semenov Nikolay A. , Vasilieva Nadezhda V. , Zibarev Andrey V.

Организации

1	(Данные Web of science) Russian Acad Sci, Inst Chem Kinet & Combust, Novosibirsk 630090, Russia
2	(Данные Web of science) Russian Acad Sci, Inst Organ Chem, Novosibirsk 630090, Russia
3	(Данные Web of science) Novosibirsk State Univ, Dept Phys, Novosibirsk 630090, Russia
4	(Данные Web of science) Russian Acad Sci, Int Tomog Ctr, Novosibirsk 630090, Russia
5	(Данные Web of science) Univ Bremen, Inst Inorgan & Phys Chem, D-28334 Bremen, Germany
6	(Данные Web of science) Novosibirsk State Univ, Dept Nat Sci, Novosibirsk 630090, Russia

A new heterocyclic system, namely [1,2,5]selenadiazolo[3,4c] [1,2,5]thiadiazole (1), has been prepared in 60 % yield by the 1:1 condensation of 3,4-diamino-1,2,5-thiadiazole (4) with SeCl4 in the presence of pyridine. The structures of 1 and its 1:1 complex with pyridinium chloride (5) have been elucidated by X-ray diffraction (XRD). The reversible electrochemical reduction of 1, as well as its chemical reduction with PhS- anion, provide the long-lived [1,2,5]selenadiazolo[3,4-c][1,2,5]thiadiazolidyl radical anion (2), which has been isolated in the form of the thermally stable salt [K(18crown-6)1[2] (3) in 75% yield. The experimental structural and spectral characteristics of I and 2 agree fairly well with those obtained from density functional (DFT) calculations. The salt 3 has been characterized by ESR spectroscopy (in the solid state and in solution) and XRD. The radical anion 2 acts as a bridging ligand in crystalline 3. Magnetic measurements on salt 3 reveal weak antiferromagnetic interactions (J = -1.65 cm(-1)). The magnetic structures of 3 and its disulfur congener 11 have been analyzed in terms of dimeric exchange integrals calculated by spin-unrestricted broken-symmetry DFT and post-HF methods. (0 (c) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)

Bagryanskaya I.Y. , Gatilov Y.V. , Gritsan N.P. , Ikorskii V.N. , Irtegova I.G. , Lonchakov A.V. , Lork E. , Mews R. , Ovcharenko V.I. , Semenov N.A. , Vasilieva N.V. , Zibarev A.V.
[1,2,5]Selenadiazolo[3,4-c][1,2,5]thiadiazole and [1,2,5]Selenadiazolo[3,4-c][1,2,5jthiadiazolidyl - A synthetic, structural, and theoretical study
European Journal of Inorganic Chemistry. 2007. N30. P.4751-4761. DOI: 10.1002/ejic.200700501 WOS Scopus РИНЦ

Опубликована в печати:

1 окт. 2007 г.

Web of science	WOS:000250697600006
Scopus	2-s2.0-35848960106
РИНЦ	13542253
OpenAlex	W2092488107