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- Title
Highly Unsaturated Binuclear Butadiene Iron Carbonyls: Quintet Spin States, Perpendicular Structures, Agostic Hydrogen Atoms, and Iron-Iron Multiple Bonds.
- Authors
Yi Zeng; Shijian Wang; Hao Feng; Yaoming Xie; King, R. Bruce
- Abstract
The highly unsaturated binuclear butadiene iron carbonyls (C4H6)2Fe2(CO)n (n = 2, 1) have been examined using density functional theory. For (C4H6)2Fe2(CO)n (n = 2, 1), both coaxial and perpendicular structures are found. The global minima of (C4H6)2Fe2(CO)n (n = 2, 1) are the perpendicular structures 2Q-1 and 1Q-1, respectively, with 17- and 15-electron configurations for the iron atoms leading to quintet spin states. The Fe=Fe distance of 2.361 Å (M06-L) in the (C4H6)2Fe2(CO)2 structure 2Q-1 suggests a formal double bond. The Fe=Fe bond distance in the (C4H6)2Fe2(CO) structure 1Q-1 is even shorter at 2.273 Å (M06-L), suggesting a triple bond. Higher energy (C4H6)2Fe2(CO)n (n = 2, 1) structures include structures in which a bridging butadiene ligand is bonded to one of the iron atoms as a tetrahapto ligand and to the other iron atom through two agostic hydrogen atoms from the end CH2 groups. Singlet (C4H6)2Fe2(CO) structures with formal Fe-Fe quadruple bonds of lengths ∼2.05 Å were also found but at very high energies (∼47 kcal/mol) relative to the global minimum.
- Subjects
CARBONYL compounds; ALKENES; METAL carbonyls; HYDROCARBONS; BUTADIENE; DENSITY functionals; HYDROGEN content of iron
- Publication
International Journal of Molecular Sciences, 2011, Vol 12, Issue 4, p2216
- ISSN
1661-6596
- Publication type
Article
- DOI
10.3390/ijms12042216