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Эта публикация цитируется в 3 научных статьях (всего в 3 статьях)
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
Аннотация:
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.
Образец цитирования:
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
Образцы ссылок на эту страницу:
https://www.mathnet.ru/rus/mendc4024 https://www.mathnet.ru/rus/mendc/v13/i5/p205
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