Electrophilicity w and Nucleophilicity N Scales for Cationic and Anionic Species

Abstract

The reference electrophilicity  and nucleophilicity N scales for neutral molecules established at the B3LYP/6-31G(d) level in vacuo are herein extended by least squares regressions to cationic and anionic species at the B3LYP/6-31G(d), B3LYP/6-311G(d,p), MPWB1K/6-311G(d,p), M06-2X/6-311G(d,p) and B97x-D/6-311G(d,p) levels in DMSO. Excellent linear correlations with coefficients of determination R2 values of 0.99 are obtained for a series of neutral molecules of different electrophilic/nucleophilic character. In this work, the new lower, upper and superior limits of the electrophilicity  and nucleophilicity N scales are established, enabling the direct classification and quantification of the electrophilic and nucleophilic character of cationic and anionic species

Topics & Concepts