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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

Figure 9.

Figure 9

Walsh-type correlation diagram of the β-spin orbitals of [Mo(bdt)3]1- as a function of amount of Bailar twist. This distortion causes configuration interaction between the Mo dz2 (green line) and ligand πAB (blue line) orbitals, which eventually causes the Mo dz2 orbital to have a higher energy than the ligand π+AB orbital (red line).