Insight into the intermolecular factors responsible for the Z,Z configuration of Ar-X-N=S=N-X-Ar (X = S, Se) derivatives in the solid state

Insight into the intermolecular factors responsible for the Z,Z configuration of Ar-X-N=S=N-X-Ar (X = S, Se) derivatives in the solid state Научная публикация

Журнал

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

Вых. Данные

Год: 2007, Номер: 14, Страницы: 1958-1965 Страниц : 8 DOI: 10.1002/ejic.200601024

Ключевые слова

chalcogen-nitrogen chains; crystal packing; density functional theory; molecular configurations; X-ray diffraction

Авторы

Tersago Karla ² , Bagryanskaya Irina Yu. ¹ , Gatilov Yuri V. ¹ , Gromilov Sergey A. ³ , Makarov Alexander Yu. ¹ , Mandado Marcos ² , Van Alsenoy Christian ² , Zibarev Andrey V. ^1,4 , Blockhuys Frank ²

Организации

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

The molecular and crystal structures of three new derivatives of Ph-S-N=S=N-S-Ph (1), with 2,4,6-(tert-C4H9)(3)C6H2 (4), C6F5 (5) and 4-CF3C6F4 (6) as peripheral rings, respectively, and one new derivative of Ph-Se-N=S=N-Se-Ph (2), with C6F5 (7) as peripheral rings, are reported and discussed in connection with those of the two parent structures 1 and 2 and those of the previously studied derivative of 1 containing 4-ClC6H4 (3) as peripheral rings. For these seven compounds the Z,Z configuration is the only one of the three theoretically possible configurations observed in the solid state and this configurational preference can not be explained by intramolecular stereoelectronic effects. Calculation of the packing energies and densities for the six most common space groups revealed that the crystal packing of the parent structure 1 in the Z,Z configuration has a systematic preference over the corresponding packing of 1 in the Z,E configuration by 0.34.9 kJ mol(-1). As a result, packing forces are most likely responsible for the dominance of the Z,Z configuration of the title compounds in the crystal. ((C) Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007).

Tersago K. , Bagryanskaya I.Y. , Gatilov Y.V. , Gromilov S.A. , Makarov A.Y. , Mandado M. , Van Alsenoy C. , Zibarev A.V. , Blockhuys F.
Insight into the intermolecular factors responsible for the Z,Z configuration of Ar-X-N=S=N-X-Ar (X = S, Se) derivatives in the solid state
European Journal of Inorganic Chemistry. 2007. N14. P.1958-1965. DOI: 10.1002/ejic.200601024 WOS Scopus РИНЦ

Опубликована в печати:

1 мая 2007 г.

Web of science	WOS:000246655100002
Scopus	2-s2.0-34250879065
РИНЦ	13550758
OpenAlex	W1985365746