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. 2022 Oct 7;12(44):28608–28622. doi: 10.1039/d2ra05239c

Participation of donor and acceptor units in FMOs of studied molecules.

Molecules Donor (%) Acceptor (%)
IDSTR HOMO 77.9 22.1
LUMO 38.3 61.7
IDST1 HOMO 77.2 22.8
LUMO 36.3 63.7
IDST2 HOMO 76.5 23.5
LUMO 34.2 65.8
IDST3 HOMO 76.1 23.9
LUMO 33.6 66.4
IDST4 HOMO 76.5 23.5
LUMO 37.5 62.5
IDST5 HOMO 77.0 23.0
LUMO 39.0 61.0
IDST6 HOMO 76.3 23.6
LUMO 37.2 62.8
IDST7 HOMO 76.5 23.5
LUMO 39.3 60.7