title: Nuclear magnetic resonance spectral characterization and semi-empirical calculations of conformations of alpha- and gamma-1,2,5,6,9,10-hexabromocyclododecane.
abstract: The full 1H and 13C NMR spectral characterization of alpha- and gamma-1,2,5,6,9,10-hexabromocyclododecane (HBCD) is reported in this paper. The use of various NMR experiments, an analysis of the magnitude of the NMR chemical shifts and coupling constants, and computer modeling has enabled the visualization of the three-dimensional structures for both the alpha- and gamma-diastereomers. This information may provide insight into the different behavior of the alpha- and gamma-HBCD diastereomers in the environment.
authors.affiliation: Wellington Laboratories Inc., 345 Southgate Drive, Guelph, Ontario, Canada N1G 3M5. gilles@well-labs.com
authors.forename: Gilles
authors.initials: G
authors.lastname: Arsenault
authors.forename: Brock
authors.initials: B
authors.lastname: Chittim
authors.forename: Alan
authors.initials: A
authors.lastname: McAlees
authors.forename: Robert
authors.initials: R
authors.lastname: McCrindle
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D006842:Hydrocarbons, Brominated / Q000032:analysis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008968:Molecular Conformation; D013237:Stereoisomerism
chemical_list: D006842:Hydrocarbons, Brominated; C089796:hexabromocyclododecane