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The highest occupied molecular orbitals of the tris- and bis-dithiolene frameworks in [Mo(mdt)3] and [MoO(OMe)(mdt)2]1− (left and right, respectively). Note that upon going from the tris- to the bis-dithiolene, there is a distortion away from D3h (ϕ=180.0°) towards Oh (ϕ=109.3°) symmetry, which decreases the inter-ligand repulsion in addition to having only two dithiolenes.
