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. Author manuscript; available in PMC: 2012 Nov 7.
Published in final edited form as: Inorg Chem. 2011 Oct 11;50(21):11021–11031. doi: 10.1021/ic201566n

Table 2.

Mo 3d core and valence ionization energies (eV) and subsequent orbital interaction energy analysis for the predominantly Mo 4d valence orbital of the bent-metallocene fragment.

Compound Mo 3d5/2 IE ΔIECa 0.8ΔIEC FOEb IEVc ΔEVOd
Cp2MoH2 233.9±0.1   0.0   0.0 6.43±0.02 6.43±0.02   0.0 nonbonding
Cp2Mo(bdt) 234.6±0.1 0.7±0.1 0.6±0.1 7.0±0.1 7.04±0.02(a'b) 0.0±0.1 nonbonding
a

Core ionization energy shift = Mo 3d IE(Cp2Mo(bdt)) − 233.9.

b

Predominantly Mo 4d fragment orbital energy observed for Cp2MoH2 and indicated for Cp2Mo(bdt) = 6.43 + 0.8ΔIEC.

c

Observed molecular ionization energies predominantly associated with the Mo 4d orbital.

d

Overlap interaction energy corrected for charge potential = IEV − FOE.