Web Enhanced Table. Wavefunction topology identified using the lowest energy π-Like molecular orbitals, ρ(r) Electron density and ELFπ Isosurfaces for (CH)x Annulenes
| (CH)x, symmetry |
Topological
classificationd |
Digital OAI
repositorye |
| MOa |
ρ(r)b |
ELFπc |
| X=6, D6h |
02 Torus link |
10042/to-796 |
|
|
|
|
| X=9+, C2 |
11 Torus knot
(Unknot) |
10042/to-788 |
|
|
g
h
|
|
|
f
|
|
|
|
|
|
|
|
| X=16, C2 |
11 Torus knot |
10042/to-793 |
|
|
|
|
| X=10, D2 |
22 Torus link
(Hopf link) |
10042/to-358 |
|
|
|
|
| X=14, D2 |
22 Torus link |
10042/to-332 |
|
|
|
i
|
| X=142-, D2 |
22 Torus link |
10042/to-797 |
|
|
|
j
|
| X=15-, D3 |
31 Torus knot
(Trefoil knot) |
10042/to-789 |
|
|
k
|
k
|
| X=202- D4 |
42 Torus link
(Quatrefoil link) |
10042/to-794 |
|
|
|
|
| X=25+, D5 |
51 Torus knot
(Cinquefoil knot) |
10042/to-791 |
|
|
|
|
| X=30, D6 |
62 Torus link
(Hexafoil link) |
10042/to-795 |
|
|
|
|
| X=35-, D7 |
71 Torus knot
(Heptafoil knot) |
10042/to-792 |
|
|
|
|
|
|
aπ-Molecular orbital, contoured at 0.015 a.u.
bρ(r) electron density function, contoured at a
threshold of 0.025 a.u. cELF (Electron localization
function) isosurface, calculated for the π-like MOs only.
dTorus diagrams contoured using the KnotPlot program; http://knotplot.com/. The terminology adopted
here shows the total number of torus crossings followed by the
number of components. eDigital repository identifier,
resolved as e.g. http://dx.doi.org/10042/to-791 The repository is OAI-PMH
compliant. fSingle phase contoured, showing
interaction of the π MOs with the C-H bond as a donor
gcalculated using only orbitals 30 and 31.
hcalculated using only orbitals 28 and 29.
iAromatic, initial π bifurcation 0.53.
jAnti-aromatic, initial π bifurcation 0.24.
kELFπ calculated using only the degenerate
pair 46/47E.