Diamagnetic pi-dimers of the [1,2,5]thiadiazolo[3,4-c][1,2,5]thiadiazolidyl radical anion in the crystalline state: Preparation and X-ray crystal structure of a [(Me2N)(2)CC(NMe2)(2)](2+)[(C2N4S2)(2)](2-) salt

Diamagnetic pi-dimers of the [1,2,5]thiadiazolo[3,4-c][1,2,5]thiadiazolidyl radical anion in the crystalline state: Preparation and X-ray crystal structure of a [(Me2N)(2)CC(NMe2)(2)](2+)[(C2N4S2)(2)](2-) salt Научная публикация

Журнал

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

Вых. Данные

Год: 2008, Номер: 12, Страницы: 1994-1998 Страниц : 5 DOI: 10.1002/ejic.200701136

Ключевые слова

CASSCF calculations; DFT calculations; sulfur-nitrogen heterocycles; radical anions

Авторы

Gritsan Nina P. ^1,2 , Lonchakov Anton V. ^1,2 , Lork Enno ³ , Mews Ruediger ³ , Pritchina Elena A. ^1,4 , Zibarev Andrey V. ^2,5

Организации

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

Chemical reduction of [1,2,5]thiadiazolo[3,4-c][1,2,5]thiadiazole (2) with 1,1,2,2-tetrakis(dimethylamino)ethene (3) leads to the [3](2+)[1(2)](2-) salt (4) whose X-ray crystal structure reveals diamagnetic pi-dimers of the [1,2,5]thiadiazolo[3,4-c][1,2,5]thiadiazolidyl radical anion (1). The interplanar separation of 324.5 pm in the [1(2)](2-) dimers is significantly shorter than the sum of the isotropic van der Waals radii of two S atoms of 348-358 pm, CASSCF calculations suggest that the largest contributor to the singlet ground state of these pi-dimers is the closed-shell electronic configuration, although a noticeable contribution from a configuration with a singlet biradical character was also found. ((C) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008).

Gritsan N.P. , Lonchakov A.V. , Lork E. , Mews R. , Pritchina E.A. , Zibarev A.V.
Diamagnetic pi-dimers of the [1,2,5]thiadiazolo[3,4-c][1,2,5]thiadiazolidyl radical anion in the crystalline state: Preparation and X-ray crystal structure of a [(Me2N)(2)CC(NMe2)(2)](2+)[(C2N4S2)(2)](2-) salt
European Journal of Inorganic Chemistry. 2008. N12. P.1994-1998. DOI: 10.1002/ejic.200701136 WOS Scopus РИНЦ

Опубликована в печати:

1 апр. 2008 г.

Web of science	WOS:000255714500006
Scopus	2-s2.0-53249105086
РИНЦ	13570357
OpenAlex	W2006708354