Table 4.
V 2p core and valence ionization energies (eV) and orbital interaction energy analysis for the predominantly V 3d valence orbital of the bent-metallocene fragment.
| Compound | V 2p3/2 IE | ΔIECa | 0.8ΔIEC | FOEb | IEVc | ΔEVOd | |
|---|---|---|---|---|---|---|---|
| Cp2V(CH3)2 | 518.7±0.3 | 0.0 | 0.0 | 6.42±0.02 | 6.42±0.02 | 0.0 | nonbonding |
| Cp2V(bdt) | 519.4±0.2 | 0.7±0.3 | 0.5±0.3 | 6.9±0.3 | 6.78±0.02(a'b) | −0.1±0.3 | nonbonding |
a
Core ionization energy shift = V 2p IE(Cp2V(bdt)) −518.7.
b
Predominantly V 3d fragment orbital energy observed for Cp2V(CH3)2 and indicated for Cp2V(bdt) = 6.42 + 0.8ΔIEC.
c
Observed molecular ionization energies predominantly associated with the V 3d orbital.
d
Overlap interaction energy shift corrected for charge potential = IEV − FOE.