Abstract
G3(MP2)//B3LYP calculations on the unknown tetracyanohydrazine are reported and compared with the results for the known hydrazine, tetramethylhydrazine, tetrafluorohydrazine, and dinitrogen tetroxide. Contrary to previous calculations, tetracyanohydrazine is predicted to have a positive dissociation enthalpy. The energetic and geometric properties of this series of compounds, which vary widely, are analyzed qualitatively using an internally consistent mix of the Weinhold ‘natural-bond-order’ scheme, extended Hückel theory, and classical electrostatics. The interplay of these factors produces a striking variation in the properties of the hydrazines and demonstrate that these hydrazines are not just another series of analogous compounds.
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