Low-energy barrier B4 ring puckering rearrangement of 1,6-diaza-closo-hexaborane: an ab initio study

The ab initio [MP2(fu)/6-311+G**] and DFT (B3LYP/6-311+G**) calculations predict stable structures of closo-diazaboranes 1,6-N₂B₄H₄ and 1,2-N₂B₄H₄, with the low-energy barrier B₄ ring puckering rearrangement occurring in the 1,6-N₂B₄H₄ stable structure.