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The interconversion of the six main stereoisomers of the flame retardant hexabromocyclododecane (HBCD) is investigated by means of statistical thermodynamics using classical force-fields. (±)-α-, (±)-β-, and (±)-γ-HBCD interconvert by swapping of absolute configurations on the three different (BrHC-CHBr)-moieties. The approach avoids saddle-point energy computations but relies on classical thermodynamic simulation and pursues three consecutive steps. First, the application of classical hybriddoi:10.1080/08927020802208968 fatcat:iiatl224gbewlij6xicyrrw3z4