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. Author manuscript; available in PMC: 2011 Jun 23.
Published in final edited form as: J Am Chem Soc. 2010 Jun 23;132(24):8359–8371. doi: 10.1021/ja910369c

Table 1.

Pre-edge peak Energies (E), Relative Energies (RE), Intensities (D0), number of holes in respective orbital (h), and covalencies (i.e. % S p character) of the S K-edge data (Figure 2) and Relative Energies and covalencies as determined by DFT for the Mo tris- and bis-dithiolene complexes

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]
πAB+
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
a

Average of two orbitals