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A water molecule in the interior of a 1H-pyrazole Cu2+ metallocage†
Javier Pitarch-Jarque,Raquel Belda,Salvador Blasco,Pilar Navarro,Roberto Tejero,José Miguel Junquera-Hernández,Vicente Pérez-Mondéjar,Enrique García-España
New Journal of Chemistry Pub Date : 04/13/2016 00:00:00 , DOI:10.1039/C5NJ03234B
Abstract

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.

Graphical abstract: A water molecule in the interior of a 1H-pyrazole Cu2+ metallocage
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