MOLECULAR PAIR INTERACTION ENERGY. II. ANALYSIS OF THE SUPRAMOLECULAR CRYSTAL ARCHITECTURE OF THE COMPLEXES OF POLYFLUORO-AROMATIC ENAMINOIMINE AND ENAMINOKETONES WITH DIOXANE AND PYRIDINE

MOLECULAR PAIR INTERACTION ENERGY. II. ANALYSIS OF THE SUPRAMOLECULAR CRYSTAL ARCHITECTURE OF THE COMPLEXES OF POLYFLUORO-AROMATIC ENAMINOIMINE AND ENAMINOKETONES WITH DIOXANE AND PYRIDINE Научная публикация

Журнал

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

Вых. Данные

Год: 2010, Том: 51, Номер: 1, Страницы: 149-155 Страниц : 7 DOI: 10.1007/s10947-010-0021-3

Ключевые слова

crystal packing; quantum chemical calculations; N-H center dot center dot center dot O and N-H center dot center dot center dot N hydrogen bonds; pi center dot center dot center dot pi; F center dot center dot center dot pi; O center dot center dot center dot pi; N center dot center dot center dot pi; F center dot center dot center dot H; and F center dot center dot center dot F intermolecular interactions; polyfluoro aromatic compounds

Авторы

Rybalova T.V. ¹ , Gatilov Yu.V. ¹

Организации

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

Molecular pair (MP) interaction energies, DFT calculated (PBE/3z) based on the experimental crystal atomic coordinates, are used to analyze the crystal packing of enaminoimine and related enaminoketones complexes with dioxane and pyridine. The sign of the interaction energy of enaminoimine molecules in the chain (complex 4) and in the supermolecule (complex 5) indicates that they are held in the observed position by the intermolecular interaction with solvent. The enaminoketone molecules in complexes 6 and 7 are, on the contrary, linked by N-H center dot center dot center dot O hydrogen bonds into dimers, which interacting with solvent molecules form chains (complex 6) and supermolecules (complex 7). In addition to the visual geometrical approach of PLATON and MERCURY programs, the MP interaction energies allow a more complete and structural description of the crystal architecture, a more reliable determination of supramolecular motifs and their hierarchy.

Rybalova T.V. , Gatilov Y.V.
MOLECULAR PAIR INTERACTION ENERGY. II. ANALYSIS OF THE SUPRAMOLECULAR CRYSTAL ARCHITECTURE OF THE COMPLEXES OF POLYFLUORO-AROMATIC ENAMINOIMINE AND ENAMINOKETONES WITH DIOXANE AND PYRIDINE
Journal of Structural Chemistry. 2010. V.51. N1. P.149-155. DOI: 10.1007/s10947-010-0021-3 WOS Scopus РИНЦ

Рыбалова Т.В. , Гатилов Ю.В.
Энергия взаимодействия молекулярных пар. ii. анализ супрамолекулярной архитектуры кристаллов комплексов полифторароматических енаминоимина и енаминокетонов с диоксаном и пиридином
Журнал структурной химии (J STRUCT CHEM+). 2010. Т.51. №1. С.155-161. РИНЦ

Опубликована в печати:	1 февр. 2010 г.
Опубликована online:	21 мар. 2010 г.

Web of science	WOS:000275799500021
Scopus	2-s2.0-77949652255
РИНЦ	15331892
OpenAlex	W2005784384