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. 2022 Jun 16;2(6):1383–1394. doi: 10.1021/jacsau.2c00085

Figure 2.

Figure 2

FMOs and frontier molecular orbitalets (FMOLs) of hexadecaoctaene. FMOs, (a) HOMO and (b) LUMO, spread out over the whole molecule, burying the butadiene-like model in massive delocalized orbitals. FMOLs, (c) highest occupied molecular orbitalet (HOMOL) and (d) lowest unoccupied molecular orbitalet (LUMOL), mostly locate on the central adjacent double bonds, highly resembling the butadiene-like orbitals in Figure 1. Iso = 0.05.