8 Electronic Properties of Transition Metal-Benzene Sandwich Clusters
339
Fig. 8.25 (a) Anion PE spectra for Mn n Bz n
− (n = 1–5) taken with 355 nm (3.49 eV) radiation.
The calculated VDEs of the plausible structures are indicated below the spectra with vertical
bars. Bold-faced labels right to the VDE bars are denoted to identify the structures. (b) The most
plausible structures for Mn n Bz n
− (n = 1–5) with their symmetries and electronic states. Typical
bond lengths are indicated in Å. (Reproduced from Ref. [116] with permission from the Royal
Society of Chemistry)
displayed in Fig. 8.27a. The α-HOMO has a delocalized bonding character and can
be divided into contributions from the α-HOMOs of each quartet-state MnBz unit
(inset of Fig. 8.27a). The degenerate α-HOMO – 1 and α-HOMO – 2, and other
orbitals (6 sets of degenerate and 1 nondegenerate) with the α spin are isomorphous
to the α-HOMO. Interestingly, each delocalized Mn 18 Bz 18 orbital allows us to
define the number of its orbital nodes k, analogously to π conjugated hydrocarbon
339
Fig. 8.25 (a) Anion PE spectra for Mn n Bz n
− (n = 1–5) taken with 355 nm (3.49 eV) radiation.
The calculated VDEs of the plausible structures are indicated below the spectra with vertical
bars. Bold-faced labels right to the VDE bars are denoted to identify the structures. (b) The most
plausible structures for Mn n Bz n
− (n = 1–5) with their symmetries and electronic states. Typical
bond lengths are indicated in Å. (Reproduced from Ref. [116] with permission from the Royal
Society of Chemistry)
displayed in Fig. 8.27a. The α-HOMO has a delocalized bonding character and can
be divided into contributions from the α-HOMOs of each quartet-state MnBz unit
(inset of Fig. 8.27a). The degenerate α-HOMO – 1 and α-HOMO – 2, and other
orbitals (6 sets of degenerate and 1 nondegenerate) with the α spin are isomorphous
to the α-HOMO. Interestingly, each delocalized Mn 18 Bz 18 orbital allows us to
define the number of its orbital nodes k, analogously to π conjugated hydrocarbon