The isomers and energetics of the nitrosamines F2N2O, H2N2O: a computational and conceptual study

The structure and energetics of several isomers of the nitrosamines have been investigated using quantum-chemical calculations (PM3/VSTO-3G*, HF/6-31+G** and MP 2/6-31+G**). A comparison of the structure and stabilities of the H2N2O and F2N2O species results in the observation of both species possessing the same lowest energy isomer, i.e. the isomer with F2NNO connectivity with C1 symmetry.