6533b82cfe1ef96bd128f451
RESEARCH PRODUCT
A water molecule in the interior of a 1H-pyrazole Cu2+ metallocage
Salvador BlascoEnrique García-españaRaquel BeldaJosé M. Junquera-hernándezPilar NavarroJavier Pitarch-jarqueVicente Pérez-mondéjarRoberto Tejerosubject
010405 organic chemistryHydrogen bondInorganic chemistryInfrared spectroscopychemistry.chemical_elementGeneral ChemistryPyrazole010402 general chemistry01 natural sciencesAcceptorCopperCatalysis0104 chemical sciencesIonchemistry.chemical_compoundCrystallographyPerchloratechemistryMaterials ChemistryMoleculedescription
Water has a great tendency to associate through hydrogen bonding with water molecules or other hydrogen bond donor or acceptor groups. Here the case of a water molecule encapsulated in the interior of a metallocage receptor is presented. The association of four copper(II) ions and two aza-macrocyclic receptors in which two 1H-pyrazole units are connected by cadaverine diamines leads to the inclusion of a water molecule into the cage, as proved by X-ray analysis and infrared spectroscopy. The included water molecule shows no hydrogen bonding with any component of the cage presenting only a weak hydrogen bond with an oxygen atom of a perchlorate counter-anion. The IR stretching vibrations predicted by DFT calculations agree with the experimental results.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-01-01 | New Journal of Chemistry |