Aspects of the CH5N2 potential energy surface: ions CH3NHNH+, CH3NNH2+ and CH2NHNH2+ and radicals CH2NHNH2 studied by theory and experiment

The CH5N+2 system has been investigated by ab initio MO calculations at the SDCl/6-31G**//6-31G** level of theory and by mass spectrometric experiments. The calculations confirm earlier experimental observations that the diazapropylium ions CH3NHNH+, 1+, CH3NNH+2, 2+ and CH2NHNH+2, 3+ and the hydrazonium ion CH2NNH+3, 4+, are stable species. Theory predicts 1+ and 2+ to be higher in energy than 3+, by 7–8 kcal mol−1, causing a serious …