Abstract
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.
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