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. 2024 Jun 5;14(25):18080–18092. doi: 10.1039/d4ra03141e

Compositions (in%) of selected HOMO and LUMO states in the example complexes expressed in respective fragments. LB and LM stand for bidentate and monodentate ligands, respectivelya.

Complex MO Re CO LB LM
1 LUMO 3 3 93 1
HOMO 12 9 78 1
HOMO-1 57 30 7 6
HOMO-2 58 32 9 1
4 LUMO 3 3 93 1
HOMO 12 9 77 2
HOMO-1 42 22 6 30
HOMO-2 60 32 7 1
a

Calculations performed at the TD-PBE0/def2-TZVP/ECP(Re)/IEFPCM (methanol) level.