Coulomb 2D-Snapshot Model for Polycyclic Aromatic Hydrocarbons: A Simple Predictor of Electronic Properties
We extend the Coulomb Snapshot model from one-dimensional conjugated chains to two-dimensional polycyclic aromatic hydrocarbons (PAHs). The original 1D formulation, which quantifies π-electron delocalization through electron–nuclear Coulombic interactions, showed strong logarithmic correlations (R2 = 0.98) with experim...