| The SCF-MO solution for
C9H9+ |
| 30a (Möbius), -12.0eV |
31b (Hückel), -11.5eV |
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- Orbital 30a is continuous for both phases and is a
Möbius surface of twist T=2.
- Does this comprise T=1 from following the nuclear surface
(a delocalized twist) and T=1 from σ/π mixing allowing a
tight (localized) twist to occur in the region of the
original node?
- Twist localization is known to occur in other
Möbius systems (the cyclacenes).
- Is this an example of Overtwisting the
cycle (T > 1)? A balance between increasing (localized)
overlap at the node vs reducing the delocalized overlap
around the cycle?
© H. S. Rzepa, 2006.