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1,4-Diazacubane crystal structure rectified as piperazinium

Arachchige, Kasun S Athukorala and Fahrenhorst-Jones, Tyler and Burns, Jed M and AL-Fayaad, Hydar A and Behera, Jogendra N and Rao, C N R and Clegg, Jack K and Williams, Craig M (2019) 1,4-Diazacubane crystal structure rectified as piperazinium. In: CHEMICAL COMMUNICATIONS, 55 (78). pp. 11751-11753.

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Official URL: https://dx.doi.org/10.1039/c9cc06272f


All 21 n]-azacubanes are proposed by theoreticians to be stable, however, to-date only the synthesis of 1,4-diazacubane has been reported - as a Ni2+ templated Kagome metal organic framework (MOF). Described herein is the structural reassignment of this Kagome MOF on the basis of deducing the precise experimental procedure, and demonstrating that rather than the formation of 1,4-diazacubane, charge is balanced by disordered piperazinium cations across a twelve-fold symmetry site. Furthermore, quantum chemical calculations reveal that 1,4-diazacubane is unlikely to form under the reported conditions due to unfavorable enthalpies for select hypothetical reactions leading to such a product. This significant structure correction upholds the unconquered synthesis status quo of azacubane.

Item Type: Journal Article
Additional Information: copyright for this article belongs to ROYAL SOC CHEMISTRY
Department/Centre: Division of Chemical Sciences > Solid State & Structural Chemistry Unit
Date Deposited: 24 Oct 2019 11:19
Last Modified: 24 Oct 2019 11:19
URI: http://eprints.iisc.ac.in/id/eprint/63753

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