Elsevier

Tetrahedron Letters

Volume 42, Issue 27, 2 July 2001, Pages 4429-4431
Tetrahedron Letters

Magnetic analysis (NICS) of monoarylic cations. Linear relationship between aromaticity and Hammett constants (σp+)

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Abstract

Density Functional Theory (DFT) calculations show that there is a linear correlation between NICS values (aromaticity criterion) and experimental Hammett (Brown) constants (σp+), together with other computed parameters for p-substituted benzyl cations.

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Acknowledgements

The present work was supported by EPSRC. I.M. gratefully acknowledges a postdoctoral grant from the Basque Country.

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