6533b825fe1ef96bd1281fba
RESEARCH PRODUCT
3-Formyl-2-furanboronic acid: X-ray and DFT studies
Agata StrutynskaAgnieszka MiśkiewiczAndrzej SporzyńskiBartosz ZarychtaMaciej BujakKrzysztof EjsmontJacek ZaleskiJanusz Serwatowskisubject
ChemistryHydrogen bondIntermolecular forceGeneral ChemistryCondensed Matter PhysicsRing (chemistry)Planarity testingCrystallographychemistry.chemical_compoundMolecular geometryFuranMoleculeGeneral Materials ScienceDensity functional theorydescription
The molecule of the title compound, C5H5BO4, is almost planar with the boronic acid group inclined to the furan ring by 3.7 (1)°. DFT (density functional theory) calculations at the B3LYP/6-311+G** level of theory (with no imaginary frequencies) were used to approximate the influence of hydrogen bonding on the molecular geometry and have confirmed the planarity of the molecule. No significant differences in geometrical parameters in the solid state and in the gas phase are associated with the presence of the O—H⋯O intermolecular hydrogen-bonding network. The crystal packing is characterized by O—H⋯O hydrogen-bonded dimers, which are additionally linked by O—H⋯O, as well as C—H⋯O interactions, resulting in the formation of a three-dimensional network.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2004-10-09 | Acta Crystallographica Section E Structure Reports Online |