Table S4 Energies, Symmetries, and percent contributions to frontier
orbitals of [Ru(NH3)4(Cat)]. ZINDO/S Calculation |
|||||
MO Index |
Energy /eV |
Ru |
Cat |
NH3 |
Symmetry |
50 |
4.61 |
25 |
6 |
69 |
a1 |
49 |
4.32 |
10 |
61 |
29 |
b2 |
48 |
4.29 |
0 |
100 |
0 |
a2 |
47 |
3.85 |
14 |
50 |
36 |
b2 |
46 |
3.69 |
23 |
2 |
75 |
b1 |
45 |
2.2 |
54 |
2 |
44 |
a1 |
44 |
2.07 |
0 |
100 |
0 |
a2 |
43 |
2.06 |
58 |
15 |
28 |
b2 |
42 |
1.98 |
0 |
100 |
0 |
b1 |
41 |
1.71 |
62 |
6 |
33 |
a1 |
40 |
-6.32 |
29 |
70 |
1 |
b1 (H) |
39 |
-6.68 |
91 |
7 |
2 |
a1 |
38 |
-6.73 |
83 |
16 |
2 |
a2 |
37 |
-7.02 |
66 |
33 |
2 |
b1 |
36 |
-7.63 |
11 |
88 |
0 |
a2 |
35 |
-8.89 |
10 |
88 |
2 |
a1 |
34 |
-10.43 |
2 |
94 |
4 |
b1 |
33 |
-10.51 |
12 |
79 |
9 |
b2 |
32 |
-11.12 |
3 |
94 |
3 |
a2 |
31 |
-12.16 |
2 |
96 |
2 |
a1 |
30 |
-12.16 |
0 |
98 |
2 |
b2 |