Table S3. Frontier Molecular Orbitals of [Ru(NH3)4(O2C6H4)]2+ (C2V) by DFT Methods.
|
Orbital |
G |
|
e,
eV (B3LYP) |
|||
|
|
|
|
LanL2DZ |
SDD |
CEP-121G |
DZVP |
|
LUMO+2 |
b2 |
dyz (Ru) |
-7.66 |
-7.49 |
-7.72 |
-7.99 |
|
LUMO+1 |
a1 |
dx2 (Ru) |
-7.76 |
-7.74 |
-7.85 |
-8.02 |
|
LUMO |
b1 |
p*(Q) - dxz (Ru) |
-11.18 |
-11.13 |
-11.14 |
-11.13 |
|
HOMO |
a1 |
dz2-y2 (Ru) |
-13.15 |
-13.06 |
-13.13 |
-13.25 |
|
HOMO-1 |
a2 |
dxy (Ru) - π(Q) |
-13.21 |
-13.12 |
-13.18 |
-13.32 |
|
HOMO-2 |
b1 |
p(Q) + dxz (Ru) |
-13.58 |
-13.51 |
-13.58 |
-13.60 |
|
HOMO-3 |
a2 |
p(Q) + dxy (Ru) |
-14.06 |
-14.01 |
-14.03 |
-14.15 |
|
HOMO-4 |
a1 |
p(Q) |
-15.69 |
-15.73 |
-15.72 |
-15.63 |
|
HOMO-5 |
b1 |
p(Q) + dxz (Ru) |
-16.04 |
-16.01 |
-16.01 |
-16.22 |