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High Level ab Initio Study of Thermal 1,3-Sigmatropic Shift in CH 2 CHCH 2 X with X = BH 2 , NH 2 , and CH 3

✍ Scribed by Choi, Jun Yong; Kim, Chang Kon; Kim, Chan Kyung; Lee, Ikchoon

Book ID
127341751
Publisher
American Chemical Society
Year
2002
Tongue
English
Weight
183 KB
Volume
106
Category
Article
ISSN
1089-5639

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## Abstract The energetics of the stationary points of the gas‐phase reactions CH~3~X+F^βˆ’^β†’CH~3~F+X^βˆ’^ (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