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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 1.

S 2p core and valence ionization energies (eV) and subsequent orbital interaction energy analysis for the bdt Sπ− fragment orbital.

Compound S 2p3/2 IE ΔIECa 0.8ΔIEC FOEb IEVc ΔEVOd
H2bdt 169.3±0.1   0.0   0.0 8.97±0.02 8.97±0.02   0.0 nonbonding
Cp2Mo(bdt) 167.2±0.2 −2.1±0.2 −1.7±0.2 7.3±0.2 7.24±0.02 −0.1±0.2 ≈nonbonding
Cp2V(bdt) 167.2±0.2 −2.1±0.2 −1.7±0.2 7.3±0.2 7.21±0.0232 −0.1±0.2 ≈nonbonding
Cp2Ti(bdt) 167.4±0.2 −1.9±0.2 −1.5±0.2 7.5±0.2 7.38±0.02 −0.1±0.2 ≈nonbonding
a

Core ionization energy shift = S 2p IE(Cp2M(bdt)) − 169.3.

b

Sπ− fragment orbital energy observed for H2bdt and indicated for the metal complexes = 8.97 + 0.8ΔIEC.

c

Observed molecular ionization energies predominantly associated with Sπ−.

d

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