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This article is cited in 3 scientific papers (total in 3 papers)
Computer simulation of the mechanisms and energetics of circumambulatory rearrangements of Dewar furan, thiophene and selenophene
I. V. Dorogan, V. I. Minkin, L. M. Novikova
Institute of Physical and Organic Chemistry, Southern Federal University, Rostov-on-Don, Russian Federation
Abstract:
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.
Citation:
I. V. Dorogan, V. I. Minkin, L. M. Novikova, “Computer simulation of the mechanisms and energetics of circumambulatory rearrangements of Dewar furan, thiophene and selenophene”, Mendeleev Commun., 13:5 (2003), 205–207
Linking options:
https://www.mathnet.ru/eng/mendc4024 https://www.mathnet.ru/eng/mendc/v13/i5/p205
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