Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles (Eur. J. Org. Chem. 4/2008)

Nucleophilic Substitution at C, Si and P

Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles

✍ Marc A. van Bochove; F. Matthias Bickelhaupt 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 381 KB

## Abstract We have studied how solvation affects the shape of potential energy surfaces (PES) of archetypal nucleophilic substitution reactions at carbon (S~N~2@C), silicon (S~N~2@Si) and phosphorus (S~N~2@P), using the generalized gradient approximation (GGA) of density functional theory (DFT) at