title: Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum-Chemical Investigations.
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.
authors.affiliation: School of Chemistry F11, University of Sydney, Eastern Ave, NSW, 2006, Australia.
authors.forename: Max E
authors.initials: ME
authors.lastname: Easton
authors.affiliation: School of Chemistry F11, University of Sydney, Eastern Ave, NSW, 2006, Australia.
authors.forename: Bun
authors.initials: B
authors.lastname: Chan
authors.affiliation: School of Chemistry F11, University of Sydney, Eastern Ave, NSW, 2006, Australia.
authors.forename: Anthony F
authors.initials: AF
authors.lastname: Masters
authors.affiliation: School of Chemistry F11, University of Sydney, Eastern Ave, NSW, 2006, Australia. leo.radom@sydney.edu.au.
authors.forename: Leo
authors.initials: L
authors.lastname: Radom
authors.affiliation: School of Chemistry F11, University of Sydney, Eastern Ave, NSW, 2006, Australia. thomas.maschmeyer@sydney.edu.au.
authors.forename: Thomas
authors.initials: T
authors.lastname: Maschmeyer
keywords: bromine; density functional theory; polybromides; polyhalides; quantum chemistry calculations