5,6,7,8-Tetrafluoro-3 lambda(4)delta(2),1,2,4-benzothiaselenadiazine, 5,6,7,8-tetrafluoro-1,3 lambda(4)delta(2),2,4-benzodithiadiazine, and their hydrocarbon analogues: Molecular and crystal structures

5,6,7,8-Tetrafluoro-3 lambda(4)delta(2),1,2,4-benzothiaselenadiazine, 5,6,7,8-tetrafluoro-1,3 lambda(4)delta(2),2,4-benzodithiadiazine, and their hydrocarbon analogues: Molecular and crystal structures Научная публикация

Журнал

Inorganic Chemistry
ISSN: 0020-1669

Вых. Данные

Год: 2006, Том: 45, Номер: 5, Страницы: 2221-2228 Страниц : 8 DOI: 10.1021/ic051534+

Авторы

Makarov AY ² , Tersago K ¹ , Nivesanond K ¹ , Blockhuys F ¹ , Van Alsenoy C ¹ , Kovalev MK ⁴ , Bagryanskaya IY ² , Gatilov YV ² , Shakirov MM ² , Zibarev AV ^2,3

Организации

1	(Данные Web of science) Univ Antwerp, Dept Chem, B-2610 Antwerp, Belgium
2	(Данные Web of science) Russian Acad Sci, Inst Organ Chem, Novosibirsk 630090, Russia
3	(Данные Web of science) Novosibirsk State Univ, Dept Nat Sci, Novosibirsk 630090, Russia
4	(Данные Web of science) Novosibirsk State Univ, Dept Phys, Novosibirsk 630090, Russia

5,6,7,8-Tetrafluoro-3 lambda(4)delta(2),1,2,4-benzothiaselenadiazine (1) is prepared by the intramolecular nucleophilic cyclization of C6F5SeN=S=NSiMe3 (2) mediated by CsF. According to an X-ray diffraction analysis, the heterocycle of 1 is bent along the Se(1)center dot center dot center dot N(4) line by 6.0(2)degrees in the crystal. Despite the obvious similarities between 1 and its 1,3-dithia analogue (7) with respect to molecular composition and shape, the crystal packing of 1 is substantially different from that of 7. An interesting consequence of this is the inclusion of atmospheric N-2 in the crystal lattice of the selenium derivative 1. The molecular structure and bonding of 1 have been investigated using quantum-chemical calculations at the DFT/B3LYP/6-311+G* level of theory, and the results have been compared to those of 5,6,7,8-tetrafluoro-1,3 lambda(4)delta(2),2,4-benzodithiadiazine (7) and their hydrocarbon analogues (5 and 8).

Makarov A. , Tersago K. , Nivesanond K. , Blockhuys F. , Van Alsenoy C. , Kovalev M. , Bagryanskaya I. , Gatilov Y. , Shakirov M. , Zibarev A.
5,6,7,8-Tetrafluoro-3 lambda(4)delta(2),1,2,4-benzothiaselenadiazine, 5,6,7,8-tetrafluoro-1,3 lambda(4)delta(2),2,4-benzodithiadiazine, and their hydrocarbon analogues: Molecular and crystal structures
Inorganic Chemistry. 2006. V.45. N5. P.2221-2228. DOI: 10.1021/ic051534+ WOS Scopus РИНЦ

Опубликована в печати:

1 мар. 2006 г.

Web of science	WOS:000235787300047
Scopus	2-s2.0-33645073416
РИНЦ	13527407
OpenAlex	W2060207252