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. 2022 Aug 3;7(32):27959–27968. doi: 10.1021/acsomega.2c01751

Table 1. Possession Percentage That Each Component Occupied in the Frontier Molecular Orbitals of B2 and B3.

    pyrene (%) acetylene (%) benzene (%) imine (%) N,N-diethylaniline (terminal group %)
B2 HOMO 57 10 13 6 14
  LUMO 88 6 4 1 1
B3 HOMO 59 9 13 5 14
  LUMO 85 6 5 2 2