Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum‐Chemical Investigations |
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| Authors: | Max E. Easton Dr. Bun Chan Prof. Anthony F. Masters Prof. Leo Radom Prof. Thomas Maschmeyer |
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| Affiliation: | School of Chemistry F11, University of Sydney, NSW, Australia |
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| Abstract: | The bonding environments of some polybromide monoanions and networks were examined by quantum‐chemical methods to investigate electronic interactions between dibromine–dibromine contacts. Examination of thermodynamic parameters and a bond critical point analysis give strong evidence for such bonding modes, which have been previously treated disparately in the literature. The thermodynamic stability of large polybromides up to [Br37]? was also predicted by these methods. |
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| Keywords: | bromine density functional theory polybromides polyhalides quantum chemistry calculations |
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