Table 1.
S K-edge XAS | DFT | ||||||||
---|---|---|---|---|---|---|---|---|---|
E (eV) | RE (eV) | D0 | h | S p (%) | RE (eV) | S p (%) | |||
[Mo(mdt)3]2− | dx2−y2 / dxy | 2471.31 | – | 1.09 | 4 | 33 | – | 38 | |
dxy / dyz | 2472.71 | 1.4 | 0.88 | 4 | 27 | 1.5 | 41 | ||
[Mo(mdt)3] |
|
2470.43 | – | 1.09 | 2 | 69 | – | 54 | |
dx2−y2 / dxy | 2471.54 | 1.1 | 0.85 | 4 | 26 | 1.0 | 42 | ||
dxz / dyz | 2472.85 | 2.3 | 0.94 | 4 | 29 | 2.3 | 40 | ||
[Mo(OSi)(bdt)2]1− | dxz / dyz | 2471.40 | – | 1.02 | 4 | 20 | – | 23a | |
dz2 | 2472.16 | 0.8 | 0.57 | 2 | 23 | 0.6 | 18 | ||
dxy | 2473.24 | 1.8 | 0.87 | 2 | 35 | 1.9 | 45 | ||
[MoO(OSi)(bdt)2]1− | dx2−y2 | 2470.41 | – | 0.81 | 2 | 32 | – | 32 | |
dxz / dyz | 2471.43 | 1.0 | 0.67 | 4 | 13 | 0.9 | 13a | ||
dxy | 2472.44 | 2.0 | 0.67 | 2 | 27 | 2.1 | 35 | ||
dz2 | 2473.28 | 2.9 | 0.55 | 2 | 22 | 3.4 | 23 |
Average of two orbitals