Correlation between Hammett Substituent Constants and Directly Calculated π-Conjugation Strength

descriptionPublicationkeyboard_double_arrow_right Article 15 Feb 2006 English Publisher:American Chemical Society (ACS)Journal:The Journal of Organic Chemistry, volume 71, pages 2,251-2,256 (issn: 0022-3263, eissn: 1520-6904,

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Authors: Israel, Fernández; Gernot, Frenking;

doi: 10.1021/jo052012e

pmid: 16526770

Correlation between Hammett Substituent Constants and Directly Calculated π-Conjugation Strength

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Abstract

The results of an energy decomposition analysis of ortho-, meta-, and para-substituted benzylic cations and para-substituted benzylic anions H2C-C6H4Rq (R = H, F, CN, Me, OH, NH2, NO2, CHO, CO2H; q = +, -) are presented and discussed. The calculated values for the pi bonding between CH2(q) and C6H4R show for substituents which have pi orbitals a linear correlation with the Hammett sigma(p), sigma(+)(p), and sigma(m) constants.

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