Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum‐Chemical Investigations. Issue 5 (4th February 2016)

• Record Type: Journal Article
• Authors: Easton, Max E.; Chan, Bun; Masters, Anthony F.; Radom, Leo; Maschmeyer, Thomas
• Is Part Of: Chemistry, an Asian journal. Volume 11:Issue 5(2016)
• Page Start: 682
• Page End: 686
• Publication Date: 2016-02-04
• Subjects: bromine -- density functional theory -- polybromides -- polyhalides -- quantum chemistry calculations; Chemistry -- Periodicals; 540.5
• DOI: 10.1002/asia.201501316
• Languages: English
• ISSNs: 1861-4728

Abstract

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. Abstract : Bonding experience : Quantum‐chemical calculations demonstrate the thermodynamic stability of polybromide monoanions up to [Br37 ] − and show evidence of bonding within these networks. The results represent a significant step towards resolving the controversy surrounding the bonding nature of these materials.