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Solvent Effect on the Potential Energy Surfaces for the One-Electron Reduction of CF 3 X (X = Cl, Br, I) Molecules: A DFT PCM Study

✍ Scribed by Ignaczak, Anna


Book ID
120034213
Publisher
American Chemical Society
Year
2012
Tongue
English
Weight
414 KB
Volume
116
Category
Article
ISSN
1089-5639

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Gas phase identity ion pair S N 2 reactions at nitrogen LiX + NH 2 X ! XNH 2 + LiX (X ΒΌ F, Cl, Br and I) are investigated at the G2M(+) level. Two reaction mechanisms, inversion and retention, are proposed. Results indicate the inversion mechanism is favorable for all halogens. Including Li in the a