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Proton conduction in a hydrogen-bonded complex of copper(II)-bipyridine glycoluril nitrate

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Abstract

Bipyridine glycoluril (BPG), a urea-fused bipyridine tecton, forms a square-pyramidal secondary building unit with copper(II) which further self-assembles to give a porous hydrogen-bonded complex. This complex displays a high proton conductivity of 4.45 × 10−3 S cm−1 at 90 °C and 95% relative humidity (RH). Chains consisting of coordinated water, solvent water and nitrate anions embedded in the complex are responsible for high proton conduction. The proton conduction pathway was corroborated by ab initio electronic structure calculations with molecular dynamics (MD) simulations using the Nudged Elastic Band (NEB) method. The theoretical activation energy estimated to be 0.18 eV is in close agreement with the experimental value of 0.15 eV which evidences a Grotthuss proton hopping mechanism. We thus demonstrate that the hydrogen-bonded complex encapsulating appropriate counter ions, coordinated water and solvent water molecules exhibts superprotonic conductivity.

Graphical abstract: Proton conduction in a hydrogen-bonded complex of copper(ii)-bipyridine glycoluril nitrate

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Publication details

The article was received on 14 Feb 2017, accepted on 24 Apr 2017 and first published on 27 Apr 2017


Article type: Paper
DOI: 10.1039/C7DT00425G
Citation: Dalton Trans., 2017, Advance Article
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    Proton conduction in a hydrogen-bonded complex of copper(II)-bipyridine glycoluril nitrate

    S. B. Tayade, V. M. Dhavale, A. S. Kumbhar, S. Kurungot, P. Lönnecke, E. Hey-Hawkins and B. Pujari, Dalton Trans., 2017, Advance Article , DOI: 10.1039/C7DT00425G

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