The energy profiles corresponding to C-C rotation in several carbonyl- and olefin-substituted derivatives of [(η4-butadiene)Fe(CO)3] have been studied through density functional calculations. The energy differences between s-cis and s-trans conformations show an excellent correlation with the diastereoselectivities experimentally observed in several reactions. These energy differences have been rationalized through an analysis of the iron - butadiene bond, and the role played by the metal in the conformational preferences is discussed.
|Journal||Chemistry - A European Journal|
|Publication status||Published - 1 Jan 1999|
- Asymmetric synthesis
- Conformation analysis
- Density functional calculations
- Nucleophilic additions