Fig. 5: NBO, ESP charges and HOMO coefficients (in brackets) of PAH dianions.
From: Birch reductive arylation by mechanochemical anionic activation of polycyclic aromatic compounds
Red-colored values represent the positive or negative largest values of the HOMO coefficient and negative largest NBO charge. Red-colored circles represent the experimental arylation positions. The bond lengths (Å) are shown inside structures. All values were calculated at B3LYP/6-31 + G(d,p) level of theory.
