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A theoretical approach to the thermochemistry of the isomerization reactions CH2XCHYCH3⇌CH2YCHXCH3 (X=OH, Y=PH2, CH3, SH, NH2, Cl; X=Cl, Y=PH2, SH, NH2; X=NH2, Y=PH2, SH; X=SH, Y=PH2)

✍ Scribed by G Leroy; J.-P Dewispelaere; C Wilante

Book ID
114142970
Publisher
Elsevier Science
Year
1998
Tongue
English
Weight
78 KB
Volume
433
Category
Article
ISSN
0166-1280

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Definitive Ab Initio Studies of Model SN
Definitive Ab Initio Studies of Model SN2 Reactions CH3X+F− (X=F, Cl, CN, OH, SH, NH2, PH2)
✍ 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