Rationalisation of cycloaddition behaviour by use of Hückel frontier molecular orbitals
- 1 January 1975
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 1
- No. 18,p. 1810-1818
- https://doi.org/10.1039/p19750001810
Abstract
A simple method for predicting various aspects of cycloaddition reactions is tested with particular attention to reactivity and electroselectivity, but also including regioselectivity, periselectivity, and stereoselectivity (exo/endo in diene reactions). The method combines three techniques: (a) the Frontier Molecular Orbital approach, (b) potential energy diagrams, and (c) Hückel calculation (by computer). The computer method is easy to apply since it requires only standard parameters for atoms and bonds, and the whole technique is suitable for devising new syntheses of organic compounds.Keywords
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