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E2 and S N 2 Reactions of X − + CH 3 CH 2 X (X = F, Cl); an ab Initio and DFT Benchmark Study

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


Book ID
120519158
Publisher
American Chemical Society
Year
2010
Tongue
English
Weight
35 KB
Volume
6
Category
Article
ISSN
1549-9618

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Definitive Ab Initio Studies of Model SN
✍ Jason M. Gonzales; Chaeho Pak; R. Sidney Cox; Wesley D. Allen; Henry F. Schaefer 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 378 KB

## Abstract The energetics of the stationary points of the gas‐phase reactions CH~3~X+F^−^→CH~3~F+X^−^ (X=F, Cl, CN, OH, SH, NH~2~ and PH~2~) have been definitively computed using focal point analyses. These analyses entailed extrapolation to the one‐particle limit for the Hartree–Fock and MP2 ener