1,4-Diazacubane crystal structure rectified as piperazinium
| Autor: | Jack K. Clegg, Jed M. Burns, Craig M. Williams, Tyler Fahrenhorst-Jones, C. N. R. Rao, Hydar A. AL-Fayaad, Kasun S. Athukorala Arachchige, J. N. Behera |
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| Rok vydání: | 2019 |
| Předmět: |
Quantum chemical
Materials science 010405 organic chemistry Metals and Alloys Charge (physics) General Chemistry Crystal structure 010402 general chemistry 01 natural sciences Catalysis 0104 chemical sciences Surfaces Coatings and Films Electronic Optical and Magnetic Materials Crystallography Materials Chemistry Ceramics and Composites Metal-organic framework |
| Zdroj: | Chemical Communications. 55:11751-11753 |
| ISSN: | 1364-548X 1359-7345 |
| DOI: | 10.1039/c9cc06272f |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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