The SCF-MO solution for
C9H9+
Band of finite width/height and belongs to C2
point group
- Model B for distributing 9 AOs.
- σ/π mixing can now occur
- The cycle is no longer bounded in 2D space
- As a result, the lowest ~π MO pair is only ~degenerate
- Each π-MO pair now split into a + b
irreducible representations
- The a partners produce a Möbius π-MO
manifold; the b forms a Hückel π-MO
manifold
Monocyclic (CH)9+ - A Heilbronner Möbius Aromatic System
Revealed, M. Mauksch, V. Gogonea, H. Jiao, P.
von R. Schleyer, Angew. Chemie. Intl. Ed.,
1998, 2395-2397. DOI: 10.1002/(SICI)1521-3773(19980918)37:17<2395::AID-ANIE2395>3.0.CO;2-W