A theoretical scale of substituent resonance parameters (σR°)
- 1 January 1985
- journal article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Perkin Transactions 2
- No. 7,p. 1045-1047
- https://doi.org/10.1039/p29850001045
Abstract
It is shown that molecular orbital calculations at the ab-initio level can provide a scale of resonance effects in good agreement with experimental values appropriate for the gas-phase or non-polar solvents. Using monosubstituted ethylenes as models allows calculations for a wide range of substituents on a split-valence basis. Values of σR° have been calculated for more than 40 common substituents, including some for which experimental values are not well established. Conformation effects on resonance interactions are discussed.Keywords
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