Abstract
Density functional theory and Car-Parrinello molecular dynamics simulations have been carried out for model aldol reactions involving aggregates of lithium enolates derived from acetaldehyde and acetone. Formaldehyde and acetone have been used as electrophiles. It is found that the geometries of the enolate aggregates are in general determined by the most favorable arrangements of the point charges within the respective Li
| Original language | English |
|---|---|
| Pages (from-to) | 13761-13773 |
| Journal | Chemistry: A European Journal |
| Volume | 2013 |
| Issue number | 19 |
| DOIs | |
| Publication status | Published - 2013 |
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