1 Avd. Tirso de Molina 20, 46015, Valencia, Spain
2 Department of Organic Chemistry, University of Valencia, Dr. Moliner 50,
46100 Burjassot, Valencia, Spain
3 Universidad Andres Bello, Facultad de Ciencias Exactas, Departamento de Ciencias
Químicas, Centro de Química Teórica & Computacional. Av. República 275,
8370146, Chile
The reference electrophilicity w 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 wB97x-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 w and nucleophilicity N scales are established, enabling the direct classification and quantification of the electrophilic and nucleophilic character of cationic and anionic species
electrophilicity w scales, nucleophilicity N scales, cationic species, anionic species, Molecular Electron Density Theory
