|
Table S6 Energies, Symmetries, and percent
contributions to frontier orbitals of [Ru(NH3)4Q)]2+.
ZINDO/S Calculationa |
|||||
|
MO Index |
Energy /eV |
Ru |
Q |
NH3 |
Symmetry |
|
50 |
-2.65 |
16 |
52 |
32 |
b2 |
|
49 |
-2.94 |
18 |
59 |
23 |
b2 |
|
48 |
-3.26 |
32 |
1 |
67 |
b1 |
|
47 |
-3.47 |
0 |
100 |
0 |
a2 |
|
46 |
-4.1 |
4 |
92 |
4 |
b2 |
|
45 |
-4.74 |
57 |
4 |
39 |
a1 |
|
44 |
-5.55 |
0 |
100 |
0 |
b1 |
|
43 |
-5.73 |
0 |
100 |
0 |
a2 |
|
42 |
-6.2 |
64 |
18 |
18 |
b2 |
|
41 |
-6.56 |
64 |
6 |
31 |
a1 |
|
40 |
-13.26 |
14 |
85 |
1 |
b1 |
|
39 |
-15.1 |
38 |
61 |
1 |
a2 (H) |
|
38 |
-14.92 |
79 |
18 |
3 |
a1 |
|
37 |
-15.17 |
78 |
20 |
2 |
b1 |
|
36 |
-15.25 |
54 |
44 |
2 |
a2 |
|
35 |
-16.79 |
17 |
81 |
2 |
a1 |
|
34 |
-18.32 |
5 |
81 |
15 |
b2 |
|
33 |
-18.41 |
4 |
92 |
4 |
b1 |
|
32 |
-19.43 |
0 |
91 |
9 |
b2 |
|
31 |
-19.48 |
2 |
95 |
3 |
a1 |
|
30 |
-20 |
6 |
8 |
86 |
b1 |
a) CAHF calculation.