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.
Document Type:
Article
Language: English
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
This publication is cited in the following 3 articles:
Sara Gómez, Edison Osorio, Eugenia Dzib, Rafael Islas, Albeiro Restrepo, Gabriel Merino, “Revisiting the Rearrangement of Dewar Thiophenes”, Molecules, 25:2 (2020), 284
Vladimir Ya. Lee, Kei Ota, Yuki Ito, Olga A. Gapurenko, Akira Sekiguchi, Ruslan M. Minyaev, Vladimir I. Minkin, Heinz Gornitzka, “Bis(stibahousene)”, J. Am. Chem. Soc., 139:39 (2017), 13897
Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago, Ángeles Peña-Gallego, “Theoretical study of the walk rearrangement in perfluorotetramethyl (Dewar thiophene) exo-S-oxide”, Tetrahedron, 63:10 (2007), 2191
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