Nucleophilicity Index Based on Atomic Natural Orbitals
Table 2
Occupation numbers (11) and differences between the highest NO “energies” (15) in [kcal·moL−1] for benzene and its derivatives, calculated within representation of “geometrically” orthogonalized atomic orbitals. For asymmetric species, the position refers to carbon atom with larger electron population. Methods: RHF/STO-3G, 6-31G*, and DFT/B3LYP/aug-cc-pVDZ.