All web pages were generated using WEBMO and the calculations were carried out using GAUSSIAN suite of programs.
Clicking on the molecule name goes to the page showing the MOLECULAR ORBITALS. Later vibrations and bond order will be available.
This page connects you to the pages with frontier molecular orbitals of typical tetrahedral molecules with metal carbonyls
To visit the main page you may click here! To visit the table of metal polyhedra click here
| FRAGMENTS FROM TETRAHEDRA | MOLECULE | GEOMETRY | MOLECULAR ORBITALS | VIBRATIONS | BOND ORDER |
| Nickel tetracarbonyl | Nickel tetracarbonyl | Ni(CO)4 |
Ni(CO)4 | ||
| Nickel tricarbonyl | Nickel tricarbonyl | |
|||
| Nickel tricarbonyl* | |||||
| Ni(CO)2 | Nickel dicarbonyl | ||||
| Nickel dicarbonyl* | |||||
| Ni(CO) | Ni(CO) |
Ni(CO) | |||
| [Fe(CO)4]2- |
[Fe(CO)4]2- | [Fe(CO)4]2- | [Fe(CO)4]2- | ||
| [Fe(CO)3]2- | |||||
| [Co(CO)4]- |
[Co(CO)4]- | [Co(CO)4]- | [Co(CO)4]- | ||
| Tolman complexes Ni(CO)3L | LIGAND | C3v or C3 symm. | |||
| CO | Ni(CO)4 | ||||
| CS | Ni(CO)3CS | ||||
| CSe | Ni(CO)3CSe | ||||
| CTe | Ni(CO)3CTe | ||||
| [NO]+ | [Ni(CO)3NO]+ | ||||
| [CN]- | [Ni(CO)3CN]- | ||||
| [N2] | Ni(CO)3N2 | ||||
| [CH3CN] | Ni(CO)3CH3CN | ||||
| PF3 | Ni(CO)3PF3 | ||||
| Me3N | Ni(CO)3(Me3N) | ||||
| NH3 | Ni(CO)3(NH3) | ||||
| PMe3 | Ni(CO)3(PMe3) | ||||
| BF | Ni(CO)3(BF) | ||||
*The Ni(CO)n fragments optimize to give a bent Ni-C-O bond. To mimic the orbitals of the Ni(CO)n fragment in complexes, the orbitals were calculated for a linear Ni-C-O structure