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Easton ME, Chan B, Masters AF, et al. Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum-Chemical Investigations. Chem Asian J. 2016;11(5):682-6doi: 10.1002/asia.201501316.
Easton, M. E., Chan, B., Masters, A. F., Radom, L., & Maschmeyer, T. (2016). Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum-Chemical Investigations. Chemistry, an Asian journal, 11(5), 682-6. https://doi.org/10.1002/asia.201501316
Easton, Max E, et al. "Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum-Chemical Investigations." Chemistry, an Asian journal vol. 11,5 (2016): 682-6. doi: https://doi.org/10.1002/asia.201501316
Easton ME, Chan B, Masters AF, Radom L, Maschmeyer T. Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum-Chemical Investigations. Chem Asian J. 2016 Mar 04;11(5):682-6. doi: 10.1002/asia.201501316. Epub 2016 Feb 04. PMID: 26833846.
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Chem Asian J. 2016 Mar 04;11(5):682-6. doi: 10.1002/asia.201501316. Epub 2016 Feb 04.

Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum-Chemical Investigations.

Chemistry, an Asian journal

Max E Easton, Bun Chan, Anthony F Masters, Leo Radom, Thomas Maschmeyer

Affiliations

  1. School of Chemistry F11, University of Sydney, Eastern Ave, NSW, 2006, Australia.
  2. School of Chemistry F11, University of Sydney, Eastern Ave, NSW, 2006, Australia. [email protected].
  3. School of Chemistry F11, University of Sydney, Eastern Ave, NSW, 2006, Australia. [email protected].

PMID: 26833846 DOI: 10.1002/asia.201501316

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.

© 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords: bromine; density functional theory; polybromides; polyhalides; quantum chemistry calculations

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