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Title: Hydrogen bonding versus π-interactions: their key competition in sildenafil solvates
Author: Barbas Cañero, Rafael
Prohens López, Rafael
Font Bardia, Ma. Mercedes
Bauzá, Antonio
Frontera, Antonio
Keywords: Cristal·lografia
Estructura cristal·lina (Sòlids)
Layer structure (Solids)
Issue Date: 2018
Publisher: Royal Society of Chemistry
Abstract: Herein we report the X-ray characterization of four sildenafil solvates where the conformation of the pyrazolo[3,4-d]pyrimidine and phenyl rings depends on the solvent. It conditions the formation of an apparently innocent intramolecular H-bond that has a remarkable influence on the solid state architecture of the sildenafil solvates. DFT calculations indicate that a delicate balance between the energies of H-bonding and π-π (or lp-π) interactions are crucial.
Note: Versió postprint del document publicat a:
It is part of: Crystengcomm, 2018, vol. 20, num. 32, p. 4526-4530
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ISSN: 1466-8033
Appears in Collections:Articles publicats en revistes (Mineralogia, Petrologia i Geologia Aplicada)

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