Nuclear magnetic resonance spectral characterization and semi-empirical calculations of conformations of alpha- and gamma-1,2,5,6,9,10-hexabromocyclododecane.
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.
Arsenault
Gilles
G
Wellington Laboratories Inc., 345 Southgate Drive, Guelph, Ontario, Canada N1G 3M5. gilles@well-labs.com
Chittim
Brock
B
McAlees
Alan
A
McCrindle
Robert
R
D000465:Algorithms; D003198:Computer Simulation; D006842:Hydrocarbons, Brominated / Q000032:analysis / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D008968:Molecular Conformation; D013237:Stereoisomerism
D006842:Hydrocarbons, Brominated; C089796:hexabromocyclododecane