| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5268895 | Tetrahedron Letters | 2011 | 4 Pages |
Abstract
The scope and limitations of a method for predicting the regioisomer distribution in kinetically controlled nucleophilic substitution reactions of aromatic fluorides have been investigated. This method is based on calculating the relative stabilities of the isomeric Ï-complex intermediates using DFT. A wide set of substrates and anionic nucleophiles have been investigated. Predictions from this method can be used quantitatively-these agree to an average accuracy of ±0.5 kcal/mol with experimental observations in eleven of the twelve investigated reactions.
Related Topics
Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Magnus Liljenberg, Tore Brinck, Björn Herschend, Tobias Rein, Glen Rockwell, Mats Svensson,