Nuclear magnetic resonance spectral characterization and semi-empirical calculations of conformations of α- and γ-1,2,5,6,9,10-hexabromocyclododecane

The full 1H and 13C NMR spectral characterization of α- and γ-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 α- and γ-diastereomers. This information may provide insight into the different behavior of the α- and γ-HBCD diastereomers in the environment.