Supramolecular architecture of crystals of perfluorinated 3-alkylphthalides
- Autores: Rybalova T.V.1,2, Gatilov Y.V.1,2, Zonov Y.V.1,2, Karpov V.M.1
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Afiliações:
- Vorozhtsov Institute of Organic Chemistry, Siberian Branch
- Novosibirsk National Research State University
- Edição: Volume 57, Nº 4 (2016)
- Páginas: 777-783
- Seção: Article
- URL: https://journals.rcsi.science/0022-4766/article/view/160028
- DOI: https://doi.org/10.1134/S0022476616040223
- ID: 160028
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Resumo
The molecular and crystal structures of perfluoro-3-alkylphthalides (3-hydroxyperfluoro-3-methylphthalide and its hydrate, two polymorphs of 3-hydroxyperfluoro-3-ethylphthalide and 3-hydroxyperfluoro-3-isopropylphthalide) are determined by single crystal X-ray diffraction. In the crystals, the supramolecular O–Н…O=C synthon occurs leading, except the crystallohydrate, to the formation of C11 (6) hydrogen bonded chains (supramolecular 1D motifs). According to the DFT/M06-2X/TZV calculations, the interaction energy of hydrogen bonded molecular pairs increases in this series, which can be explained by additional C=O…π, O…π, and C–F…π interactions.
Sobre autores
T. Rybalova
Vorozhtsov Institute of Organic Chemistry, Siberian Branch; Novosibirsk National Research State University
Email: gatilov@nioch.nsc.ru
Rússia, Novosibirsk; Novosibirsk
Yu. Gatilov
Vorozhtsov Institute of Organic Chemistry, Siberian Branch; Novosibirsk National Research State University
Autor responsável pela correspondência
Email: gatilov@nioch.nsc.ru
Rússia, Novosibirsk; Novosibirsk
Ya. Zonov
Vorozhtsov Institute of Organic Chemistry, Siberian Branch; Novosibirsk National Research State University
Email: gatilov@nioch.nsc.ru
Rússia, Novosibirsk; Novosibirsk
V. Karpov
Vorozhtsov Institute of Organic Chemistry, Siberian Branch
Email: gatilov@nioch.nsc.ru
Rússia, Novosibirsk
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