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