Discriminative interactions between chiral molecules: internal discrimination in 1,2-difluorohydrazine

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Abstract
1,2-Difluorohydrazine represents a model for studying short-range discriminative interactions between 2 chiral radicals. Possible diastereomeric structures of the system were theoretically investigated by means of nonempirical SCF [self-consistent field] quantum chemical calculations. Four minima and six saddle points separating them were found on the potential energy surface. All the stable structures and one transition complex were completely optimized. Thermodynamic properties for the equilibrium between the 2 most stable conformers (meso and chiral) of difluorohydrazine are as follows (in kJ/mol): .**GRAPHIC**. = -17.0, .**GRAPHIC**. = -0.4 (standared state: ideal gas at 101.325kPa [kilopascals], 298 K).

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