MOLECULAR PAIR INTERACTION ENERGY. I. ANALYSIS OF SUPRAMOLECULAR ARCHITECTURE IN THE CRYSTALS OF POLYFLUORINATED ENAMINOIMINES AND ENAMINOKETONES OF INDAN SERIES 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: 142-148 Pages count : 7 DOI: 10.1007/s10947-010-0020-4 | ||
| 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; polyfluoroaromatic compounds | ||
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Abstract:
Calculated by DFT (PBE/3z) based on the experimental crystal atom coordinates, the molecular pair (MP) interaction energies are used to analyze the crystal packing for compounds 1-6. Supplementing the visual geometric approach used in the PLATON and MERCURY programs, the MP interaction energies make it possible to describe the crystal architecture more completely and structurally, to identify supramolecular motifs more reliably, and to determine their hierarchy.
Cite:
Rybalova T.V.
, Gatilov Y.V.
MOLECULAR PAIR INTERACTION ENERGY. I. ANALYSIS OF SUPRAMOLECULAR ARCHITECTURE IN THE CRYSTALS OF POLYFLUORINATED ENAMINOIMINES AND ENAMINOKETONES OF INDAN SERIES
Journal of Structural Chemistry. 2010. V.51. N1. P.142-148. DOI: 10.1007/s10947-010-0020-4 WOS Scopus РИНЦ
MOLECULAR PAIR INTERACTION ENERGY. I. ANALYSIS OF SUPRAMOLECULAR ARCHITECTURE IN THE CRYSTALS OF POLYFLUORINATED ENAMINOIMINES AND ENAMINOKETONES OF INDAN SERIES
Journal of Structural Chemistry. 2010. V.51. N1. P.142-148. DOI: 10.1007/s10947-010-0020-4 WOS Scopus РИНЦ
ArticleLinkType.TRANSLATED_TO_ORIGINAL:
Рыбалова Т.В.
, Гатилов Ю.В.
Энергия взаимодействия молекулярных пар. i. анализ супрамолекулярной архитектуры кристаллов полифторированных енаминоиминов и енаминокетонов ряда индана
Журнал структурной химии (J STRUCT CHEM+). 2010. Т.51. №1. С.148-154. РИНЦ
Энергия взаимодействия молекулярных пар. i. анализ супрамолекулярной архитектуры кристаллов полифторированных енаминоиминов и енаминокетонов ряда индана
Журнал структурной химии (J STRUCT CHEM+). 2010. Т.51. №1. С.148-154. РИНЦ
Dates:
| Published print: | Feb 1, 2010 |
| Published online: | Mar 21, 2010 |
Identifiers:
| Web of science | WOS:000275799500020 |
| Scopus | 2-s2.0-77949586599 |
| Elibrary | 15320792 |
| OpenAlex | W2075414890 |