By ab initio [MP2(fc)/6-311+G**] and DFT (B3LYP/6-311+G**) calculations, energy barriers to thermal walk rearrangements of the Dewar type isomers of the aromatic five-membered heterocycles were found in the range of 16–22 kcal mol–1.
Computer simulation of the mechanisms and energetics of circumambulatory rearrangements of Dewar furan, thiophene and selenophene
I. V. Dorogan, V. I. Minkin and L. M. Novikova, Mendeleev Commun., 2003, 13, 205 DOI: 10.1070/MC2003v013n05ABEH001834
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