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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 3.

S 2p core and valence ionization energies (eV) and 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 8.39±0.02 ––   0.0 nonbonding
Cp2Mo(bdt) 167.2±0.2 −2.1±0.2 −1.7±0.2 6.7±0.2 6.30±0.02(a'*) −0.4±0.2 antibonding
Cp2V(bdt) 167.2±0.2 −2.1±0.2 −1.7±0.2 6.7±0.2 6.17±0.0232(a'*) −0.5±0.2 antibonding
Cp2Ti(bdt) 167.4±0.2 −1.9±0.2 −1.5±0.2 6.9±0.2 7.18±0.02(a'b) 0.3±0.2 bonding
a

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

b

Sπ+ fragment orbital energy observed for H2bdt and indicated for the metal complexes = 8.39 + 0.8ΔIEC.

c

Observed molecular ionization energies.

d

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