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Issue 7, 2016
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A water molecule in the interior of a 1H-pyrazole Cu2+ metallocage

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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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Publication details

The article was received on 16 Nov 2015, accepted on 12 Apr 2016 and first published on 13 Apr 2016


Article type: Letter
DOI: 10.1039/C5NJ03234B
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Citation: New J. Chem., 2016,40, 5670-5674
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    A water molecule in the interior of a 1H-pyrazole Cu2+ metallocage

    J. Pitarch-Jarque, R. Belda, S. Blasco, P. Navarro, R. Tejero, J. M. Junquera-Hernández, V. Pérez-Mondéjar and E. García-España, New J. Chem., 2016, 40, 5670
    DOI: 10.1039/C5NJ03234B

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