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Alkyl pyridinium iodocyanocuprate(i) chains (RPy)2[Cu2I3(CN)]: insight into structural, electronic and spectroscopic properties

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Abstract

Equimolar mixtures of copper(I) iodide (CuI) and copper(I) cyanide (CuCN) react with N-alkyl pyridinium iodides (RPy+I, R = Me, Et, n-propyl = Pr, and n-butyl = Bu) to produce pyridinium iodocyanocuprate(I) salts, (RPy)2[Cu2I3CN]. Crystal structures reveal isostructural anionic chains consisting of trigonal pyramidal Cu22-I)3 clusters bridged by C/N-disordered cyano units. The 1-D chains are nearly linear but vary with respect to whether adjacent clusters are staggered or eclipsed. A detailed investigation via Hirshfeld surface analysis reveals that hydrogen bonding between the triiodide group and pyridinium cation are the driver for assembly in these systems. Interestingly, spectroscopic investigations of absorption edge and emission energies show a general red shift with increasing hydrogen bonding. DFT and TD-DFT calculations were used to determine the electronic structure and band assignment of these materials to elucidate the nature behind this structure/function relationship.

Graphical abstract: Alkyl pyridinium iodocyanocuprate(i) chains (RPy)2[Cu2I3(CN)]: insight into structural, electronic and spectroscopic properties

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Article information


Submitted
08 Nov 2019
Accepted
26 Dec 2019
First published
27 Dec 2019

Dalton Trans., 2020, Advance Article
Article type
Paper

Alkyl pyridinium iodocyanocuprate(I) chains (RPy)2[Cu2I3(CN)]: insight into structural, electronic and spectroscopic properties

T. C. Wells, M. E. Streep, A. L. Martucci, A. D. Nicholas and R. D. Pike, Dalton Trans., 2020, Advance Article , DOI: 10.1039/C9DT04340C

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