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Nucleophilic Substitution at Silicon (SN2@Si) via a Central Reaction Barrier

✍ Scribed by Bento, A. Patrícia; Bickelhaupt, F. Matthias


Book ID
115485349
Publisher
American Chemical Society
Year
2007
Tongue
English
Weight
266 KB
Volume
72
Category
Article
ISSN
0022-3263

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## Abstract To obtain a set of consistent benchmark potential energy surfaces (PES) for the two archetypal nucleophilic substitution reactions of the chloride anion at carbon in chloromethane (S~N~2@C) and at silicon in chlorosilane (S~N~2@Si), we have explored these PESes using a hierarchical seri

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## 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