Abstract
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.
Original language | English |
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Pages (from-to) | 1722-1727 |
Journal | Chemistry - A European Journal |
Volume | 5 |
Issue number | 6 |
DOIs | |
Publication status | Published - 1 Jan 1999 |
Keywords
- Asymmetric synthesis
- Conformation analysis
- Density functional calculations
- Iron
- Nucleophilic additions