Published in

Elsevier, Tetrahedron, 19(58), p. 3667-3671

DOI: 10.1016/s0040-4020(02)00349-6

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Nitrone cyclisations: the development of a semi-quantitative model from ab initio calculations

Journal article published in 2002 by Marı́a A. Silva, Jonathan M. Goodman ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

Ab initio and DFT calculations have been applied to the 1,3-dipolar cycloaddition of nitrones with olefins. The transition states for these structures were located and activation energies were calculated. These results were used to develop a semi-quantitative model, Simple Addition of Substituent Effects Model, which accounts for the experimentally observed regio- and stereoselectivity.