On the bonding in Fe2(CO)9
Abstract
The bonding in Fe2(CO)9 is analyzed using an SCF wave function for a large basis set. There is no direct Fe-Fe metal-metal bond. The bridging CO's hold the two Fe(CO)3 fragments together by σ donation into the empty Fe-Fe dπ orbital and metal donation from the dπ* orbital into the CO 2π* orbital. The bonding of the terminal CO's is similar to that in Ni(CO)4 and the equatorial CO groups in Fe(CO)5.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- January 1986
- DOI:
- 10.1063/1.450532
- Bibcode:
- 1986JChPh..84..872B
- Keywords:
-
- Carbon Monoxide;
- Covalent Bonds;
- Iron;
- Molecular Orbitals;
- Self Consistent Fields;
- Transition Metals;
- Eigenvalues;
- Iron Compounds;
- Mossbauer Effect;
- Organometallic Compounds;
- Atomic and Molecular Physics