Issue 10, 2010
From the journal:

CrystEngComm

A flexible supramolecular host with a crowned chair octameric watercluster and highly selective adsorption properties†

Arpan Hazra,‡a   Prakash Kanoo,‡a   Sudip Mohapatra,a   Golam Mostafab  and  Tapas Kumar Maji*a  

* Corresponding authors

a Molecular Materials Laboratory, Chemistry and Physics of Materials Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore, India
E-mail: tmaji@jncasr.ac.in
Fax: +91-80-2208-2766
Tel: (+91)-80-2208-2826

b Department of Physics, Jadavpur University, Jadavpur, Kolkata, India

Abstract

A novel supramolecular host {[Fe(CN)6]·(H-bipy)3·8H2O} (1) was obtained by the reaction of K3[Fe(CN)6] and 4,4′-bipyridyl (bipy) under an acidic medium (pH ≈ 3). The supramolecular structure of 1 is made up of non-covalent forces viz. hydrogen bonding and π–π interactions. The host houses a discrete octameric water cluster with the conformation of a 1,4-substituted cyclohexane molecule where six water molecules are positioned on the vertices of the cyclohexane ring and the seventh and eighth occupy the 1,4-equatorial positions of the ring. DFT calculations suggest that this conformation is more stable (−73.08 kcal mol−1) when compared to the a,a conformation. Upon removal of the water molecules, the host network of 1 undergoes a structural transformation and the dehydrated phase exhibits a stepwise uptake of H2O vapour and completely excludes CO2 and other organic solvent molecules (CH3OH, CH3CN and EtOH).

Graphical abstract: A flexible supramolecular host with a crowned chair octameric water cluster and highly selective adsorption properties

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Article information

DOI
https://doi.org/10.1039/B924511A
Article type
Paper
Submitted
23 Nov 2009
Accepted
09 Mar 2010
First published
31 Mar 2010

CrystEngComm, 2010,12, 2775-2780

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A flexible supramolecular host with a crowned chair octameric water cluster and highly selective adsorption properties

A. Hazra, P. Kanoo, S. Mohapatra, G. Mostafa and T. K. Maji, CrystEngComm, 2010, 12, 2775 DOI: 10.1039/B924511A

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