Skip to main content
. Author manuscript; available in PMC: 2017 Sep 28.
Published in final edited form as: Dalton Trans. 2016 Aug 17;45(36):14191–14202. doi: 10.1039/c6dt02413k

Figure 5.

Figure 5

The correlation plot of calculated V2C XES oscillator strength vs. Δoct for low-spin octahedral cobalt(III) complexes. The octahedral crystal field splitting parameter (Δoct) is determined as the DFT-calculated energy level difference between the average energy of eg-derived d orbitals and that of the t2g-derived d orbitals. *[Co(NH3)6]3+ with Δoct = 0.114 is calculated from coordinates of a crystal structure, and [Co(NH3)6]3+ with Δoct = 0.0980 is based on coordinates of a DFT geometry-optimized structure (see SI for details of coordinates). Hypothetical low-spin cobalt(III) complexes with very weak field ligands, such as [CoF6]3−, are included in this correlation plot.