Supramolecular architecture of crystals of perfluorinated 3-alkylphthalides


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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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