Table S1. Frontier Molecular Orbitals of [Ru(NH3)4(O2C6H4)]0 (C2V) by DFT Methods.
|
Orbital |
G |
Nature of Orbital |
e, eV (B3LYP) |
|||
|
|
|
|
LanL2DZ |
SDD |
CEP-121G |
DZVP |
|
LUMO+4 |
b1 |
p*(Cat) |
1.50 |
1.37 |
1.31 |
1.77 |
|
LUMOa |
a1 |
s*(NH3) |
-0.23 |
-1.11 |
-0.74 |
-0.15 |
|
HOMO |
b1 |
dxz (Ru) - p(Cat) |
-3.19 |
-3.17 |
-3.41 |
-3.35 |
|
HOMO-1 |
a1 |
dz2-y2 (Ru) |
-3.53 |
-3.44 |
-3.76 |
-4.00 |
|
HOMO-2 |
a2 |
dxy (Ru) - p(Cat) |
-3.60 |
-3.53 |
-3.82 |
-4.00 |
a) LUMO+1,2,3 are also localized on NH3 ligands.