Local Quadrupole Ellipticity as Predictor of Anion‐Affinity in Nanographenes

effectively predict binding energies, with enhanced accuracy when combined with polarization-dependent penalty functions, especially for larger nanographene systems. While the predictive model is still somewhat constrained by polarization effects, its simplicity, robustness, and transferability across a wide range of systems offer distinct advantages over more complex, multilayered machine learning models. These results underscore the critical role of quadrupole moment anisotropy in anion-π interactions and offer a practical framework for predicting anion binding affinities and designing π-acidic receptors.