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., 2003, Volume 13, Issue 5,Pages <nobr>205

This article is cited 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.

Language: English

DOI: 10.1070/MC2003v013n05ABEH001834