The isosurfaces and color-filled maps of LOL function for π out -and π in -occupied MOs (respectively abbreviated as LOL-π out and LOL-π in ) are depicted in Figure . By comparing with the related diagrams of C 18 , it is found in Figure (a) that the delocalization feature of the π out -electron is consistent with that when there is no -Br substituents on the molecule, while the π in -delocalization shown in The isovalues are 0.5 a.u. and the scale of color bars are given in a.u.