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Beyond the Halogen Bond: Examining the Limits of Extended Polybromide Networks through Quantum‐Chemical Investigations
Author(s) -
Easton Max E.,
Chan Bun,
Masters Anthony F.,
Radom Leo,
Maschmeyer Thomas
Publication year - 2016
Publication title -
chemistry – an asian journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.18
H-Index - 106
eISSN - 1861-471X
pISSN - 1861-4728
DOI - 10.1002/asia.201501316
Subject(s) - quantum chemical , chemical bond , halogen bond , chemical stability , halogen , bond , chemical physics , point (geometry) , computational chemistry , materials science , chemistry , physics , thermodynamics , quantum mechanics , molecule , mathematics , organic chemistry , finance , alkyl , economics , geometry
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 [Br 37 ] − was also predicted by these methods.