Electrophilicity and nucleophilicity scales at different DFT computational levels

The reference electrophilicity and nucleophilicity scales established at the B3LYP/6-31G(d) level are herein extended by least squares regressions to most common DFT computational methods used in theoretical organic chemistry studies, including B3LYP, MPWB1K, M062-X, ωB97x-D, combination with basis sets of type 6-31G 6-311G different degrees polarization diffuse functions. Excellent linear correlations coefficient determination R2 values between 0.97 1.00 obtained. In this work, new lower upper threshold 48 levels, which enables direct classification quantification electrophilic nucleophilic character molecules without necessarily relying upon scales. present study shows that although strong, moderate, or marginal thresholds can be modified up a 24% (ωB97x-D/6-31G(d)) level, relative position reagents on these does not change, allowing them chemical reactivity.