COMmon Fragments
in ORorganometallic chemistry and
their molecular orbiTals (COMFORT)
This page connects you to the pages with frontier molecular orbitals of
several small molecules and ligands.
All web pages were generated using WEBMO and
the calculations were carried out using GAUSSIAN
suite of programs.
This page connects you to the pages with frontier molecular orbitals of
small molecules and ligands which interact with transition metals through 6
carbon atoms.
To return to the main table of ligands and complexes click here.
| 6_CARBON_LIGANDS |
MOLECULE |
GEOMETRY |
MOLECULAR ORBITALS |
VIBRATIONS |
BOND ORDER |
|
|
|
|
|
|
Benzene
|
C6H6 |
|
C6H6
|
C6H6 |
|
|
|
|
|
|
|
p-Difluorobenzene
|
|
|
p-C6H4F2
|
p-C6H4F2 |
|
1,2-Difluorobenzene
|
|
|
o-C6H4F2
|
o-C6H4F2
|
|
| 1,3,5- Trifluorobenzene |
|
|
Sym 1,3,5-C6H3F3 |
Sym
1,3,5-C6H3F3 |
|
| p-Xylene |
|
|
p-C6H4Me2
|
p-C6H4Me2
|
|
o-Xylene
|
|
|
o-C6H4Me2
|
o-C6H4Me2
|
|
| Mesitylene |
|
|
Sym
1,3,5-C6H3Me3 |
Sym
1,3,5-C6H3Me3 |
|
|
|
|
|
|
|
tris acetylene C3V
|
|
|
tris
acetylene C3V
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|