期刊
TETRAHEDRON LETTERS
卷 53, 期 43, 页码 5784-5786出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.tetlet.2012.08.067
关键词
Diels-Alder cycloaddition; Stereoselectivity; Molecular mechanism; DFT calculations
资金
- Ministere de l'Enseignement Superieur et de la Recherche Scientifique of the Algerian Government [27/57]
A theoretical study of the molecular mechanism and stereoselectivity of the Diels-Alder cycloaddition reaction between difluoro-2-methylencyclopropane and furan has been carried out at the B3LYP/6-31G** level of theory. The calculation of activation and reaction energies indicates that the 3-endo cycloadduct is favored both kinetically and thermodynamically, which is in agreement with the experimental data. Analysis of the bond order and charge transfer in the transition states shows that this reaction takes place via a synchronous-concerted mechanism. (C) 2012 Elsevier Ltd. All rights reserved.
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