MOLECULAR PAIR INTERACTION ENERGY. II. ANALYSIS OF THE SUPRAMOLECULAR CRYSTAL ARCHITECTURE OF THE COMPLEXES OF POLYFLUORO-AROMATIC ENAMINOIMINE AND ENAMINOKETONES WITH DIOXANE AND PYRIDINE Full article
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Journal of Structural Chemistry
ISSN: 0022-4766 , E-ISSN: 1573-8779 |
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| Output data | Year: 2010, Volume: 51, Number: 1, Pages: 149-155 Pages count : 7 DOI: 10.1007/s10947-010-0021-3 | ||
| Tags | 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 | ||
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Abstract:
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.
Cite:
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
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
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
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
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
Dates:
| Published print: | Feb 1, 2010 |
| Published online: | Mar 21, 2010 |
Identifiers:
| Web of science | WOS:000275799500021 |
| Scopus | 2-s2.0-77949652255 |
| Elibrary | 15331892 |
| OpenAlex | W2005784384 |