Intermolecular interactions and structural dichotomy in 1,3,2,4-benzodithiadiazine crystals

Intermolecular interactions and structural dichotomy in 1,3,2,4-benzodithiadiazine crystals Научная публикация

Журнал

Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779

Вых. Данные

Год: 2009, Том: 50, Номер: 1, Страницы: 127-136 Страниц : 10 DOI: 10.1007/s10947-009-0017-z

Ключевые слова

heterocyclic compounds; intermolecular interactions; crystal packings; molecular conformations; topological analysis of electron density

Авторы

Bagryanskaya I.Yu. ¹ , Bartashevich E.V. ² , Nikulov D.K. ² , Gatilov Yu.V. ¹ , Zibarev A.V. ^1,3

Организации

1	(Данные Web of science) Russian Acad Sci, NN Vorozhtsov Inst Organ Chem, Siberian Div, Novosibirsk, Russia
2	(Данные Web of science) Chelyabinsk State Univ, Chelyabinsk, Russia
3	(Данные Web of science) Novosibirsk State Univ, Novosibirsk, Russia

The intermolecular interactions and structural dichotomy in 1,3,2,4-benzodithiadiazine crystals (1) (the heterocycle is planar for one derivative, but bent for another) were studied in terms of topological analysis of electron density (ED) using QTAIM theory and crystal packing modeling in an OPiX approximation. The intermolecular interactions in crystals 1 can be detected and quantified by means of the critical points (CPs) of ED with (3, -1). The total value of ED at all CPs of a molecule can be correlated with the torsion angle that defines the bending of its heterocycle; the larger the total ED at intermolecular CPs, the smaller the bending of the heterocycle. Thus, under the conditions of weak intermolecular interactions in crystal, molecules 1 preserve the bent conformations typical of the gas phase; strong intermolecular interactions lead to planar conformations.

Bagryanskaya I.Y. , Bartashevich E.V. , Nikulov D.K. , Gatilov Y.V. , Zibarev A.V.
Intermolecular interactions and structural dichotomy in 1,3,2,4-benzodithiadiazine crystals
Journal of Structural Chemistry. 2009. V.50. N1. P.127-136. DOI: 10.1007/s10947-009-0017-z WOS Scopus РИНЦ

Багрянская И.Ю. , Барташевич Е.В. , Никулов Д.К. , Гатилов Ю.В. , Зибарев А.В.
Межмолекулярные взаимодействия и структурная дихотомия в кристаллах 1,3,2,4-бензодитиадиазинов
Журнал структурной химии (J STRUCT CHEM+). 2009. №50. 133-143 :1-1. РИНЦ

Опубликована в печати:	1 февр. 2009 г.
Опубликована online:	25 мар. 2009 г.

Web of science	WOS:000264549000017
Scopus	2-s2.0-63349083852
РИНЦ	13597856
OpenAlex	W1977903303