Figure 5

The calculated HOMO and LUMO orbitals of the anthracene molecule coupled to the thiol anchoring group, (a1, a2) in the absence of side groups, and (b1, b2) when the amine side group is attached to the molecule in the \(\mathrm{R}^{\prime }\) position. The isovalue of each molecular orbital surface was 0.05 a.u.