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• W1992259310 abstract "Substituent effects in cation/pi interactions have been examined using the M05-2X DFT functional and CCSD(T) paired with triple-zeta-quality basis sets. In contrast to popular, intuitive models, trends in substituent effects are explained primarily in terms of direct through-space interactions with the substituents. While there is some scatter in the data, which is attributed to pi polarization, the trend in substituent effects in cation/pi interactions is captured by an additive model in which the substituent is isolated from the aryl ring. Similarly, changes in the electrostatic potential at a point above the center of a substituted benzene arise largely from through-space effects of the substituents; pi polarization is not the dominant underlying cause." @default.
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• W1992259310 date "2009-02-16" @default.
• W1992259310 modified "2023-09-27" @default.
• W1992259310 title "Substituent Effects in Cation/π Interactions and Electrostatic Potentials above the Centers of Substituted Benzenes Are Due Primarily to Through-Space Effects of the Substituents" @default.
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• W1992259310 doi "https://doi.org/10.1021/ja809097r" @default.
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