Figure 3.

DFT hybrid orbital representation closely resembling the experimentally observed SAMOs. (a) Edge and (b) corner pore SAMOs of an isolated dimer and trimer, respectively. These evolve from the highly delocalized LUMO+8 orbitals of the monomers and reflect the pore chirality. Notably these are still preserved at certain energies in the free-standing network as hybrid SAMOs at edge (c) and corner (d) pores. The iso-surfaces correspond to an electron density of 2 × 10^–4 a.u. and has contribution from a single orbital [17th, 25th, and 49th unoccupied orbitals of dimer (a), trimer (b), or network (d)] or a set of degenerate orbitals [52nd and 53rd network orbitals (c)] (see Figures S6 and S7).