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. Author manuscript; available in PMC: 2009 Jul 21.
Published in final edited form as: Inorg Chem. 2008 Jun 3;47(14):6382–6392. doi: 10.1021/ic800494h

Table 2.

Crystal and DFT-optimized structures of the [Mo(mdt)3]z complexes. Average values are reported.

[Mo(mdt)3]2- [Mo(mdt)3]1- [Mo(mdt)3]
Crystal DFT Crystal DFT Crystal DFT
Mo-S (Å) 2.40 2.44 2.37 2.42 2.37 2.41
S-C (Å) 1.75 1.78 1.73 1.75 1.73 1.73
S-Mo-S (°) 79.2 80.0 80.5 80.6 81.3 81.1
Bailar Twist (°) 2.6 5.9/19.6* 1.6 1.0 2.4 0.0
Chelate Fold (°) 1.1 0.2 4.0 0.3 15.8 14.9
*

Optimization without counterions results in a significant Bailar twist